PubChemLite - Chembl388905 (C22H17N7O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NN=C(N3NC(=O)C4=CC=CC=C4)SCC#N

InChI

InChI=1S/C22H17N7O2S2/c23-11-12-32-22-27-26-18(29(22)28-20(31)16-9-5-2-6-10-16)13-17-14-33-21(24-17)25-19(30)15-7-3-1-4-8-15/h1-10,14H,12-13H2,(H,28,31)(H,24,25,30)

InChIKey

QCPPFYUIILHREE-UHFFFAOYSA-N

Compound name

N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide

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]+	476.09578	215.1
[M+Na]+	498.07772	225.0
[M-H]-	474.08122	221.0
[M+NH4]+	493.12232	220.0
[M+K]+	514.05166	217.0
[M+H-H2O]+	458.08576	198.5
[M+HCOO]-	520.08670	224.1
[M+CH3COO]-	534.10235	220.7
[M+Na-2H]-	496.06317	212.5
[M]+	475.08795	213.8
[M]-	475.08905	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.09578

215.1

[M+Na]+

498.07772

225.0

[M-H]-

474.08122

221.0

[M+NH4]+

493.12232

220.0

[M+K]+

514.05166

217.0

[M+H-H2O]+

458.08576

198.5

[M+HCOO]-

520.08670

224.1

[M+CH3COO]-

534.10235

220.7

[M+Na-2H]-

496.06317

212.5

[M]+

475.08795

213.8

[M]-

475.08905

213.8

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

Chembl388905

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe