PubChemLite - Chembl233518 (C15H12Cl2N6O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NN2C(=NNC2=S)CC3=CSC(=N3)NC(=O)CCl)Cl

InChI

InChI=1S/C15H12Cl2N6O2S2/c16-6-12(24)19-14-18-10(7-27-14)5-11-20-21-15(26)23(11)22-13(25)8-1-3-9(17)4-2-8/h1-4,7H,5-6H2,(H,21,26)(H,22,25)(H,18,19,24)

InChIKey

PFIZAOFNTIQTNZ-UHFFFAOYSA-N

Compound name

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

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]+	442.99128	193.2
[M+Na]+	464.97322	204.2
[M-H]-	440.97672	198.6
[M+NH4]+	460.01782	202.5
[M+K]+	480.94716	195.6
[M+H-H2O]+	424.98126	186.6
[M+HCOO]-	486.98220	196.4
[M+CH3COO]-	500.99785	201.9
[M+Na-2H]-	462.95867	190.0
[M]+	441.98345	199.2
[M]-	441.98455	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.99128

193.2

[M+Na]+

464.97322

204.2

[M-H]-

440.97672

198.6

[M+NH4]+

460.01782

202.5

[M+K]+

480.94716

195.6

[M+H-H2O]+

424.98126

186.6

[M+HCOO]-

486.98220

196.4

[M+CH3COO]-

500.99785

201.9

[M+Na-2H]-

462.95867

190.0

[M]+

441.98345

199.2

[M]-

441.98455

199.2

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

Chembl233518

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe