PubChemLite - Chembl437560 (C22H16ClN7O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H16ClN7O2S2/c23-16-8-6-15(7-9-16)20(32)29-30-18(27-28-22(30)33-11-10-24)12-17-13-34-21(25-17)26-19(31)14-4-2-1-3-5-14/h1-9,13H,11-12H2,(H,29,32)(H,25,26,31)

InChIKey

MOFKVWKHBJPHSX-UHFFFAOYSA-N

Compound name

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

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]+	510.05681	222.1
[M+Na]+	532.03875	233.0
[M-H]-	508.04225	228.4
[M+NH4]+	527.08335	226.9
[M+K]+	548.01269	224.4
[M+H-H2O]+	492.04679	206.0
[M+HCOO]-	554.04773	227.0
[M+CH3COO]-	568.06338	227.6
[M+Na-2H]-	530.02420	218.4
[M]+	509.04898	222.9
[M]-	509.05008	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.05681

222.1

[M+Na]+

532.03875

233.0

[M-H]-

508.04225

228.4

[M+NH4]+

527.08335

226.9

[M+K]+

548.01269

224.4

[M+H-H2O]+

492.04679

206.0

[M+HCOO]-

554.04773

227.0

[M+CH3COO]-

568.06338

227.6

[M+Na-2H]-

530.02420

218.4

[M]+

509.04898

222.9

[M]-

509.05008

222.9

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

Chembl437560

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe