PubChemLite - Nsc655393 (C25H16N4OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C\2/C(=O)N(/C(=C(\C#N)/C3=NC4=CC=CC=C4N3)/S2)C5=CC=CC=C5

InChI

InChI=1S/C25H16N4OS/c26-16-19(23-27-20-13-7-8-14-21(20)28-23)25-29(18-11-5-2-6-12-18)24(30)22(31-25)15-17-9-3-1-4-10-17/h1-15H,(H,27,28)/b22-15-,25-19-

InChIKey

YJHAVIVOWQSUDA-MZGRUVDNSA-N

Compound name

(2Z)-2-(1H-benzimidazol-2-yl)-2-[(5Z)-5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile

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]+	421.11178	213.8
[M+Na]+	443.09372	227.1
[M-H]-	419.09722	220.5
[M+NH4]+	438.13832	222.4
[M+K]+	459.06766	214.1
[M+H-H2O]+	403.10176	197.3
[M+HCOO]-	465.10270	225.3
[M+CH3COO]-	479.11835	220.7
[M+Na-2H]-	441.07917	210.0
[M]+	420.10395	209.6
[M]-	420.10505	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.11178

213.8

[M+Na]+

443.09372

227.1

[M-H]-

419.09722

220.5

[M+NH4]+

438.13832

222.4

[M+K]+

459.06766

214.1

[M+H-H2O]+

403.10176

197.3

[M+HCOO]-

465.10270

225.3

[M+CH3COO]-

479.11835

220.7

[M+Na-2H]-

441.07917

210.0

[M]+

420.10395

209.6

[M]-

420.10505

209.6

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

Nsc655393

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe