PubChemLite - Nsc655395 (C25H15ClN4OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N\2C(=O)/C(=C/C3=CC=C(C=C3)Cl)/S/C2=C(/C#N)\C4=NC5=CC=CC=C5N4

InChI

InChI=1S/C25H15ClN4OS/c26-17-12-10-16(11-13-17)14-22-24(31)30(18-6-2-1-3-7-18)25(32-22)19(15-27)23-28-20-8-4-5-9-21(20)29-23/h1-14H,(H,28,29)/b22-14-,25-19-

InChIKey

WOXMRFOWNINQDV-XJVUNPDISA-N

Compound name

(2Z)-2-(1H-benzimidazol-2-yl)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-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]+	455.07280	221.5
[M+Na]+	477.05474	236.2
[M-H]-	453.05824	228.4
[M+NH4]+	472.09934	230.0
[M+K]+	493.02868	222.3
[M+H-H2O]+	437.06278	205.3
[M+HCOO]-	499.06372	228.9
[M+CH3COO]-	513.07937	228.3
[M+Na-2H]-	475.04019	216.6
[M]+	454.06497	219.8
[M]-	454.06607	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.07280

221.5

[M+Na]+

477.05474

236.2

[M-H]-

453.05824

228.4

[M+NH4]+

472.09934

230.0

[M+K]+

493.02868

222.3

[M+H-H2O]+

437.06278

205.3

[M+HCOO]-

499.06372

228.9

[M+CH3COO]-

513.07937

228.3

[M+Na-2H]-

475.04019

216.6

[M]+

454.06497

219.8

[M]-

454.06607

219.8

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

Nsc655395

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe