The crystal structure and molecular structures of the title compound were determined using Xray analysis.The crystal belongs to monoclinic system with the space group P21/c,C21H20N4O2,with Mr=358...The crystal structure and molecular structures of the title compound were determined using Xray analysis.The crystal belongs to monoclinic system with the space group P21/c,C21H20N4O2,with Mr=35839,a=12845(3),b=19334(4),c=073112(5)nm,β=9443(3)°,V=18103(4)nm3,Z=4,DC=132Mg·m-3,μ=0088mm-1,and F(000)=752.The final discrepancy factor R1=01508,and S=0942.The result showed that the dihedral angles between the two pyrazolinone rings and phenyl rings were 1267 and 798°,which indicated that these two planes roughly coplanar to each other forming a big conjugate system.展开更多
MS and in-trap collision induced dissociation multi-stage spectra(CID-MSn) under the positive scanning mode were studied for 1-phenyl-3-methyl-pyrazolone-5 by using electrospray ionization-mass spectrometry(ESI-MS),th...MS and in-trap collision induced dissociation multi-stage spectra(CID-MSn) under the positive scanning mode were studied for 1-phenyl-3-methyl-pyrazolone-5 by using electrospray ionization-mass spectrometry(ESI-MS),the fragmentation law of fragmental ions derived from the keto and enol isomers of this compound were discussed about and the corresponding fragmentation pathway was given.展开更多
文摘The crystal structure and molecular structures of the title compound were determined using Xray analysis.The crystal belongs to monoclinic system with the space group P21/c,C21H20N4O2,with Mr=35839,a=12845(3),b=19334(4),c=073112(5)nm,β=9443(3)°,V=18103(4)nm3,Z=4,DC=132Mg·m-3,μ=0088mm-1,and F(000)=752.The final discrepancy factor R1=01508,and S=0942.The result showed that the dihedral angles between the two pyrazolinone rings and phenyl rings were 1267 and 798°,which indicated that these two planes roughly coplanar to each other forming a big conjugate system.
文摘MS and in-trap collision induced dissociation multi-stage spectra(CID-MSn) under the positive scanning mode were studied for 1-phenyl-3-methyl-pyrazolone-5 by using electrospray ionization-mass spectrometry(ESI-MS),the fragmentation law of fragmental ions derived from the keto and enol isomers of this compound were discussed about and the corresponding fragmentation pathway was given.
