PubChemLite - Chembl398390 (C16H15ClN6O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NN2C(=NNC2=S)CC3=CSC(=N3)NCCC(=O)O)Cl

InChI

InChI=1S/C16H15ClN6O3S2/c17-10-3-1-9(2-4-10)14(26)22-23-12(20-21-16(23)27)7-11-8-28-15(19-11)18-6-5-13(24)25/h1-4,8H,5-7H2,(H,18,19)(H,21,27)(H,22,26)(H,24,25)

InChIKey

VXYUPNCIMSOMFP-UHFFFAOYSA-N

Compound name

3-[[4-[[4-[(4-chlorobenzoyl)amino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid

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]+	439.04085	193.0
[M+Na]+	461.02279	202.7
[M-H]-	437.02629	197.4
[M+NH4]+	456.06739	201.0
[M+K]+	476.99673	194.2
[M+H-H2O]+	421.03083	186.2
[M+HCOO]-	483.03177	199.6
[M+CH3COO]-	497.04742	201.2
[M+Na-2H]-	459.00824	190.4
[M]+	438.03302	198.1
[M]-	438.03412	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.04085

193.0

[M+Na]+

461.02279

202.7

[M-H]-

437.02629

197.4

[M+NH4]+

456.06739

201.0

[M+K]+

476.99673

194.2

[M+H-H2O]+

421.03083

186.2

[M+HCOO]-

483.03177

199.6

[M+CH3COO]-

497.04742

201.2

[M+Na-2H]-

459.00824

190.4

[M]+

438.03302

198.1

[M]-

438.03412

198.1

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

Chembl398390

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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