PubChemLite - Chembl233954 (C17H13ClN8O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN2C(=NN=C2SCC#N)CC3=CSC(=N3)NC(=O)CCl

InChI

InChI=1S/C17H13ClN8O4S2/c18-8-14(27)21-16-20-11(9-32-16)7-13-22-23-17(31-5-4-19)25(13)24-15(28)10-2-1-3-12(6-10)26(29)30/h1-3,6,9H,5,7-8H2,(H,24,28)(H,20,21,27)

InChIKey

OXWROQYKXFERMI-UHFFFAOYSA-N

Compound name

N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-(cyanomethylsulfanyl)-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]+	493.02626	215.7
[M+Na]+	515.00820	222.6
[M-H]-	491.01170	219.4
[M+NH4]+	510.05280	219.6
[M+K]+	530.98214	213.5
[M+H-H2O]+	475.01624	203.5
[M+HCOO]-	537.01718	220.8
[M+CH3COO]-	551.03283	234.7
[M+Na-2H]-	512.99365	215.2
[M]+	492.01843	213.6
[M]-	492.01953	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.02626

215.7

[M+Na]+

515.00820

222.6

[M-H]-

491.01170

219.4

[M+NH4]+

510.05280

219.6

[M+K]+

530.98214

213.5

[M+H-H2O]+

475.01624

203.5

[M+HCOO]-

537.01718

220.8

[M+CH3COO]-

551.03283

234.7

[M+Na-2H]-

512.99365

215.2

[M]+

492.01843

213.6

[M]-

492.01953

213.6

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

Chembl233954

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe