PubChemLite - Chembl232267 (C18H16ClN7O6S2)

Structural Information

Molecular Formula

SMILES

COC(=O)CSC1=NN=C(N1NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])CC3=CSC(=N3)NC(=O)CCl

InChI

InChI=1S/C18H16ClN7O6S2/c1-32-15(28)9-34-18-23-22-13(6-11-8-33-17(20-11)21-14(27)7-19)25(18)24-16(29)10-3-2-4-12(5-10)26(30)31/h2-5,8H,6-7,9H2,1H3,(H,24,29)(H,20,21,27)

InChIKey

SUYISWMBOOYFDY-UHFFFAOYSA-N

Compound name

methyl 2-[[5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-4-[(3-nitrobenzoyl)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]+	526.03648	210.5
[M+Na]+	548.01842	215.1
[M-H]-	524.02192	217.1
[M+NH4]+	543.06302	214.3
[M+K]+	563.99236	205.9
[M+H-H2O]+	508.02646	206.5
[M+HCOO]-	570.02740	219.0
[M+CH3COO]-	584.04305	232.6
[M+Na-2H]-	546.00387	212.0
[M]+	525.02865	216.6
[M]-	525.02975	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.03648

210.5

[M+Na]+

548.01842

215.1

[M-H]-

524.02192

217.1

[M+NH4]+

543.06302

214.3

[M+K]+

563.99236

205.9

[M+H-H2O]+

508.02646

206.5

[M+HCOO]-

570.02740

219.0

[M+CH3COO]-

584.04305

232.6

[M+Na-2H]-

546.00387

212.0

[M]+

525.02865

216.6

[M]-

525.02975

216.6

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

Chembl232267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe