PubChemLite - (5z)-5-[(4-chlorophenyl)methylene]-3-[5-[(e)-2-(4-dimethylaminophenyl)vinyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenyl-imidazol-4-one (C30H25ClN6O)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(N=N1)N2C(=N/C(=C\C3=CC=C(C=C3)Cl)/C2=O)C4=CC=CC=C4)/C=C/C5=CC=C(C=C5)N(C)C

InChI

InChI=1S/C30H25ClN6O/c1-20-26(18-13-21-11-16-25(17-12-21)36(2)3)33-30(35-34-20)37-28(23-7-5-4-6-8-23)32-27(29(37)38)19-22-9-14-24(31)15-10-22/h4-19H,1-3H3/b18-13+,27-19-

InChIKey

PRXJMHYXKARHIA-BTNCGWLBSA-N

Compound name

(5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	521.18514	232.3
[M+Na]+	543.16708	240.9
[M-H]-	519.17058	242.6
[M+NH4]+	538.21168	233.4
[M+K]+	559.14102	229.7
[M+H-H2O]+	503.17512	216.1
[M+HCOO]-	565.17606	244.0
[M+CH3COO]-	579.19171	238.3
[M+Na-2H]-	541.15253	228.8
[M]+	520.17731	234.7
[M]-	520.17841	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.18514

232.3

[M+Na]+

543.16708

240.9

[M-H]-

519.17058

242.6

[M+NH4]+

538.21168

233.4

[M+K]+

559.14102

229.7

[M+H-H2O]+

503.17512

216.1

[M+HCOO]-

565.17606

244.0

[M+CH3COO]-

579.19171

238.3

[M+Na-2H]-

541.15253

228.8

[M]+

520.17731

234.7

[M]-

520.17841

234.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(5z)-5-[(4-chlorophenyl)methylene]-3-[5-[(e)-2-(4-dimethylaminophenyl)vinyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenyl-imidazol-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe