PubChemLite - Chembl233953 (C18H16ClN7O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NN2C(=NN=C2SCC#N)CC3=CSC(=N3)NCCC(=O)O)Cl

InChI

InChI=1S/C18H16ClN7O3S2/c19-12-3-1-11(2-4-12)16(29)25-26-14(23-24-18(26)30-8-6-20)9-13-10-31-17(22-13)21-7-5-15(27)28/h1-4,10H,5,7-9H2,(H,21,22)(H,25,29)(H,27,28)

InChIKey

XXOSKHOFQSTKGG-UHFFFAOYSA-N

Compound name

3-[[4-[[4-[(4-chlorobenzoyl)amino]-5-(cyanomethylsulfanyl)-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]+	478.05174	209.5
[M+Na]+	500.03368	219.2
[M-H]-	476.03718	212.6
[M+NH4]+	495.07828	215.1
[M+K]+	516.00762	212.8
[M+H-H2O]+	460.04172	194.4
[M+HCOO]-	522.04266	213.3
[M+CH3COO]-	536.05831	215.1
[M+Na-2H]-	498.01913	205.8
[M]+	477.04391	210.8
[M]-	477.04501	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.05174

209.5

[M+Na]+

500.03368

219.2

[M-H]-

476.03718

212.6

[M+NH4]+

495.07828

215.1

[M+K]+

516.00762

212.8

[M+H-H2O]+

460.04172

194.4

[M+HCOO]-

522.04266

213.3

[M+CH3COO]-

536.05831

215.1

[M+Na-2H]-

498.01913

205.8

[M]+

477.04391

210.8

[M]-

477.04501

210.8

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

Chembl233953

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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