PubChemLite - Nsc652038 (C19H14N6OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N\2C(=N)/C(=C(/N)\O)/S/C2=C(\C#N)/C3=NC4=CC=CC=C4N3

InChI

InChI=1S/C19H14N6OS/c20-10-12(18-23-13-8-4-5-9-14(13)24-18)19-25(11-6-2-1-3-7-11)16(21)15(27-19)17(22)26/h1-9,21,26H,22H2,(H,23,24)/b17-15+,19-12+,21-16?

InChIKey

BHHSFZJMHLEAQH-FUUGXHHQSA-N

Compound name

(2E)-2-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(1H-benzimidazol-2-yl)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]+	375.10225	199.9
[M+Na]+	397.08419	211.1
[M-H]-	373.08769	203.1
[M+NH4]+	392.12879	209.2
[M+K]+	413.05813	201.0
[M+H-H2O]+	357.09223	184.7
[M+HCOO]-	419.09317	211.0
[M+CH3COO]-	433.10882	206.5
[M+Na-2H]-	395.06964	197.1
[M]+	374.09442	192.5
[M]-	374.09552	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.10225

199.9

[M+Na]+

397.08419

211.1

[M-H]-

373.08769

203.1

[M+NH4]+

392.12879

209.2

[M+K]+

413.05813

201.0

[M+H-H2O]+

357.09223

184.7

[M+HCOO]-

419.09317

211.0

[M+CH3COO]-

433.10882

206.5

[M+Na-2H]-

395.06964

197.1

[M]+

374.09442

192.5

[M]-

374.09552

192.5

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

Nsc652038

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe