PubChemLite - Chembl244081 (C18H17ClN6O4S2)

Structural Information

Molecular Formula

SMILES

COC(=O)CSC1=NN=C(N1NC(=O)C2=CC=CC=C2)CC3=CSC(=N3)NC(=O)CCl

InChI

InChI=1S/C18H17ClN6O4S2/c1-29-15(27)10-31-18-23-22-13(7-12-9-30-17(20-12)21-14(26)8-19)25(18)24-16(28)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,24,28)(H,20,21,26)

InChIKey

YZWNTTPGTNYHNA-UHFFFAOYSA-N

Compound name

methyl 2-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-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	204.0
[M+Na]+	503.03335	212.3
[M-H]-	479.03685	210.7
[M+NH4]+	498.07795	211.3
[M+K]+	519.00729	206.3
[M+H-H2O]+	463.04139	196.2
[M+HCOO]-	525.04233	212.2
[M+CH3COO]-	539.05798	231.0
[M+Na-2H]-	501.01880	201.5
[M]+	480.04358	213.4
[M]-	480.04468	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.05141

204.0

[M+Na]+

503.03335

212.3

[M-H]-

479.03685

210.7

[M+NH4]+

498.07795

211.3

[M+K]+

519.00729

206.3

[M+H-H2O]+

463.04139

196.2

[M+HCOO]-

525.04233

212.2

[M+CH3COO]-

539.05798

231.0

[M+Na-2H]-

501.01880

201.5

[M]+

480.04358

213.4

[M]-

480.04468

213.4

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

Chembl244081

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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