PubChemLite - Chembl5411690 (C14H12Cl3N7O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)NC(=O)C)S(=O)(=O)N2C(=NC(=N2)NC3=CC(=C(C=C3Cl)Cl)Cl)N

InChI

InChI=1S/C14H12Cl3N7O3S2/c1-5-11(28-14(19-5)20-6(2)25)29(26,27)24-12(18)22-13(23-24)21-10-4-8(16)7(15)3-9(10)17/h3-4H,1-2H3,(H,19,20,25)(H3,18,21,22,23)

InChIKey

IXWKCKXCDHSUIQ-UHFFFAOYSA-N

Compound name

N-[5-[[5-amino-3-(2,4,5-trichloroanilino)-1,2,4-triazol-1-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]acetamide

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]+	495.95815	208.1
[M+Na]+	517.94009	219.9
[M-H]-	493.94359	214.3
[M+NH4]+	512.98469	215.9
[M+K]+	533.91403	212.8
[M+H-H2O]+	477.94813	202.3
[M+HCOO]-	539.94907	207.2
[M+CH3COO]-	553.96472	234.9
[M+Na-2H]-	515.92554	204.9
[M]+	494.95032	215.6
[M]-	494.95142	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.95815

208.1

[M+Na]+

517.94009

219.9

[M-H]-

493.94359

214.3

[M+NH4]+

512.98469

215.9

[M+K]+

533.91403

212.8

[M+H-H2O]+

477.94813

202.3

[M+HCOO]-

539.94907

207.2

[M+CH3COO]-

553.96472

234.9

[M+Na-2H]-

515.92554

204.9

[M]+

494.95032

215.6

[M]-

494.95142

215.6

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

Chembl5411690

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe