PubChemLite - Chembl233731 (C15H12ClN7O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN2C(=NNC2=S)CC3=CSC(=N3)NC(=O)CCl

InChI

InChI=1S/C15H12ClN7O4S2/c16-6-12(24)18-14-17-9(7-29-14)5-11-19-20-15(28)22(11)21-13(25)8-2-1-3-10(4-8)23(26)27/h1-4,7H,5-6H2,(H,20,28)(H,21,25)(H,17,18,24)

InChIKey

GIVBRFXXAXYMGW-UHFFFAOYSA-N

Compound name

N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-nitrobenzamide

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]+	454.01538	193.9
[M+Na]+	475.99732	200.8
[M-H]-	452.00082	199.4
[M+NH4]+	471.04192	200.2
[M+K]+	491.97126	189.3
[M+H-H2O]+	436.00536	190.5
[M+HCOO]-	498.00630	202.4
[M+CH3COO]-	512.02195	218.0
[M+Na-2H]-	473.98277	195.6
[M]+	453.00755	195.6
[M]-	453.00865	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.01538

193.9

[M+Na]+

475.99732

200.8

[M-H]-

452.00082

199.4

[M+NH4]+

471.04192

200.2

[M+K]+

491.97126

189.3

[M+H-H2O]+

436.00536

190.5

[M+HCOO]-

498.00630

202.4

[M+CH3COO]-

512.02195

218.0

[M+Na-2H]-

473.98277

195.6

[M]+

453.00755

195.6

[M]-

453.00865

195.6

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

Chembl233731

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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