PubChemLite - Chembl234343 (C19H19ClN8O4S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC=C(C=C3)Cl)SCC(=O)NNC(=O)C

InChI

InChI=1S/C19H19ClN8O4S2/c1-10(29)21-18-22-14(8-33-18)7-15-24-26-19(34-9-16(31)25-23-11(2)30)28(15)27-17(32)12-3-5-13(20)6-4-12/h3-6,8H,7,9H2,1-2H3,(H,23,30)(H,25,31)(H,27,32)(H,21,22,29)

InChIKey

PZWYXIHQJSJBBE-UHFFFAOYSA-N

Compound name

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-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]+	523.07318	213.9
[M+Na]+	545.05512	220.2
[M-H]-	521.05862	220.8
[M+NH4]+	540.09972	219.0
[M+K]+	561.02906	214.3
[M+H-H2O]+	505.06316	205.9
[M+HCOO]-	567.06410	222.7
[M+CH3COO]-	581.07975	244.4
[M+Na-2H]-	543.04057	212.4
[M]+	522.06535	221.4
[M]-	522.06645	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.07318

213.9

[M+Na]+

545.05512

220.2

[M-H]-

521.05862

220.8

[M+NH4]+

540.09972

219.0

[M+K]+

561.02906

214.3

[M+H-H2O]+

505.06316

205.9

[M+HCOO]-

567.06410

222.7

[M+CH3COO]-

581.07975

244.4

[M+Na-2H]-

543.04057

212.4

[M]+

522.06535

221.4

[M]-

522.06645

221.4

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

Chembl234343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe