PubChemLite - Chembl232522 (C18H17ClN6O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H17ClN6O4S2/c1-10(26)20-17-21-13(8-30-17)7-14-22-23-18(31-9-15(27)29-2)25(14)24-16(28)11-3-5-12(19)6-4-11/h3-6,8H,7,9H2,1-2H3,(H,24,28)(H,20,21,26)

InChIKey

LVXRFLQOPGSERY-UHFFFAOYSA-N

Compound name

methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetate

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]+	481.05141	205.1
[M+Na]+	503.03335	214.1
[M-H]-	479.03685	212.1
[M+NH4]+	498.07795	212.6
[M+K]+	519.00729	208.1
[M+H-H2O]+	463.04139	197.5
[M+HCOO]-	525.04233	213.2
[M+CH3COO]-	539.05798	232.2
[M+Na-2H]-	501.01880	201.8
[M]+	480.04358	214.9
[M]-	480.04468	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.05141

205.1

[M+Na]+

503.03335

214.1

[M-H]-

479.03685

212.1

[M+NH4]+

498.07795

212.6

[M+K]+

519.00729

208.1

[M+H-H2O]+

463.04139

197.5

[M+HCOO]-

525.04233

213.2

[M+CH3COO]-

539.05798

232.2

[M+Na-2H]-

501.01880

201.8

[M]+

480.04358

214.9

[M]-

480.04468

214.9

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

Chembl232522

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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