PubChemLite - Chembl348906 (C23H22N6O2S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=NC(=C2C(=C1)N(C(=N2)SCC3=CC=CC=C3)/N=C/C4=CC=CC=C4)N

InChI

InChI=1S/C23H22N6O2S/c1-2-31-23(30)27-19-13-18-20(21(24)26-19)28-22(32-15-17-11-7-4-8-12-17)29(18)25-14-16-9-5-3-6-10-16/h3-14H,2,15H2,1H3,(H3,24,26,27,30)/b25-14+

InChIKey

VVYXXWCTNBFTDG-AFUMVMLFSA-N

Compound name

ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate

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]+	447.15978	204.3
[M+Na]+	469.14172	212.5
[M-H]-	445.14522	212.7
[M+NH4]+	464.18632	212.2
[M+K]+	485.11566	205.1
[M+H-H2O]+	429.14976	193.2
[M+HCOO]-	491.15070	223.7
[M+CH3COO]-	505.16635	213.0
[M+Na-2H]-	467.12717	207.5
[M]+	446.15195	209.6
[M]-	446.15305	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.15978

204.3

[M+Na]+

469.14172

212.5

[M-H]-

445.14522

212.7

[M+NH4]+

464.18632

212.2

[M+K]+

485.11566

205.1

[M+H-H2O]+

429.14976

193.2

[M+HCOO]-

491.15070

223.7

[M+CH3COO]-

505.16635

213.0

[M+Na-2H]-

467.12717

207.5

[M]+

446.15195

209.6

[M]-

446.15305

209.6

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

Chembl348906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe