PubChemLite - Chembl392019 (C24H20ClN9O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NNC(=O)CSC2=NN=C(N2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])CC4=CSC(=N4)NC(=O)CCl

InChI

InChI=1S/C24H20ClN9O6S2/c25-11-19(35)27-23-26-16(12-41-23)10-18-28-31-24(33(18)32-22(38)15-7-4-8-17(9-15)34(39)40)42-13-20(36)29-30-21(37)14-5-2-1-3-6-14/h1-9,12H,10-11,13H2,(H,29,36)(H,30,37)(H,32,38)(H,26,27,35)

InChIKey

HFHYHUFBBOPREY-UHFFFAOYSA-N

Compound name

N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-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]+	630.07393	227.5
[M+Na]+	652.05587	228.0
[M-H]-	628.05937	236.5
[M+NH4]+	647.10047	225.8
[M+K]+	668.02981	218.6
[M+H-H2O]+	612.06391	222.3
[M+HCOO]-	674.06485	236.5
[M+CH3COO]-	688.08050	254.1
[M+Na-2H]-	650.04132	232.3
[M]+	629.06610	230.8
[M]-	629.06720	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.07393

227.5

[M+Na]+

652.05587

228.0

[M-H]-

628.05937

236.5

[M+NH4]+

647.10047

225.8

[M+K]+

668.02981

218.6

[M+H-H2O]+

612.06391

222.3

[M+HCOO]-

674.06485

236.5

[M+CH3COO]-

688.08050

254.1

[M+Na-2H]-

650.04132

232.3

[M]+

629.06610

230.8

[M]-

629.06720

230.8

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

Chembl392019

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe