PubChemLite - Schembl25243831 (C16H16N8O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)NC(=O)C)S(=O)(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)CC#N)N

InChI

InChI=1S/C16H16N8O3S2/c1-9-13(28-16(19-9)20-10(2)25)29(26,27)24-14(18)22-15(23-24)21-12-5-3-11(4-6-12)7-8-17/h3-6H,7H2,1-2H3,(H,19,20,25)(H3,18,21,22,23)

InChIKey

CRUHFFSMKJKZCA-UHFFFAOYSA-N

Compound name

N-[5-[[5-amino-3-[4-(cyanomethyl)anilino]-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]+	433.08595	208.8
[M+Na]+	455.06789	219.2
[M-H]-	431.07139	212.9
[M+NH4]+	450.11249	215.2
[M+K]+	471.04183	214.1
[M+H-H2O]+	415.07593	193.3
[M+HCOO]-	477.07687	217.8
[M+CH3COO]-	491.09252	235.6
[M+Na-2H]-	453.05334	206.8
[M]+	432.07812	207.3
[M]-	432.07922	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.08595

208.8

[M+Na]+

455.06789

219.2

[M-H]-

431.07139

212.9

[M+NH4]+

450.11249

215.2

[M+K]+

471.04183

214.1

[M+H-H2O]+

415.07593

193.3

[M+HCOO]-

477.07687

217.8

[M+CH3COO]-

491.09252

235.6

[M+Na-2H]-

453.05334

206.8

[M]+

432.07812

207.3

[M]-

432.07922

207.3

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

Schembl25243831

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe