PubChemLite - Chembl233491 (C17H17ClN8O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H17ClN8O3S2/c1-9(27)20-16-21-12(7-30-16)6-13-23-24-17(31-8-14(28)22-19)26(13)25-15(29)10-2-4-11(18)5-3-10/h2-5,7H,6,8,19H2,1H3,(H,22,28)(H,25,29)(H,20,21,27)

InChIKey

QIYYNXDEQKBHEH-UHFFFAOYSA-N

Compound name

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(2-hydrazinyl-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]+	481.06264	202.7
[M+Na]+	503.04458	210.5
[M-H]-	479.04808	209.3
[M+NH4]+	498.08918	209.4
[M+K]+	519.01852	203.7
[M+H-H2O]+	463.05262	194.8
[M+HCOO]-	525.05356	212.2
[M+CH3COO]-	539.06921	237.3
[M+Na-2H]-	501.03003	201.4
[M]+	480.05481	208.7
[M]-	480.05591	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.06264

202.7

[M+Na]+

503.04458

210.5

[M-H]-

479.04808

209.3

[M+NH4]+

498.08918

209.4

[M+K]+

519.01852

203.7

[M+H-H2O]+

463.05262

194.8

[M+HCOO]-

525.05356

212.2

[M+CH3COO]-

539.06921

237.3

[M+Na-2H]-

501.03003

201.4

[M]+

480.05481

208.7

[M]-

480.05591

208.7

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

Chembl233491

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe