PubChemLite - Chembl158606 (C23H22N6O2S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=NC2=C(C(=C1)N/N=C/C3=CC=CC=C3)NC(=N2)SCC4=CC=CC=C4

InChI

InChI=1S/C23H22N6O2S/c1-2-31-23(30)26-19-13-18(29-24-14-16-9-5-3-6-10-16)20-21(25-19)28-22(27-20)32-15-17-11-7-4-8-12-17/h3-14H,2,15H2,1H3,(H3,25,26,27,28,29,30)/b24-14+

InChIKey

SSAFPRSBPNASDO-ZVHZXABRSA-N

Compound name

ethyl N-[7-[(2E)-2-benzylidenehydrazinyl]-2-benzylsulfanyl-1H-imidazo[4,5-b]pyridin-5-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	200.9
[M+Na]+	469.14172	207.9
[M-H]-	445.14522	208.1
[M+NH4]+	464.18632	208.2
[M+K]+	485.11566	200.0
[M+H-H2O]+	429.14976	190.0
[M+HCOO]-	491.15070	219.6
[M+CH3COO]-	505.16635	209.0
[M+Na-2H]-	467.12717	205.9
[M]+	446.15195	205.1
[M]-	446.15305	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.15978

200.9

[M+Na]+

469.14172

207.9

[M-H]-

445.14522

208.1

[M+NH4]+

464.18632

208.2

[M+K]+

485.11566

200.0

[M+H-H2O]+

429.14976

190.0

[M+HCOO]-

491.15070

219.6

[M+CH3COO]-

505.16635

209.0

[M+Na-2H]-

467.12717

205.9

[M]+

446.15195

205.1

[M]-

446.15305

205.1

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

Chembl158606

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe