PubChemLite - Nsc625831 (C20H12Cl4N4O2S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C\2/C(=O)N3C(=NN=C3S2)CCC(=O)NC4=CC(=C(C=C4)Cl)Cl)Cl)Cl

InChI

InChI=1S/C20H12Cl4N4O2S/c21-12-3-1-10(7-14(12)23)8-16-19(30)28-17(26-27-20(28)31-16)5-6-18(29)25-11-2-4-13(22)15(24)9-11/h1-4,7-9H,5-6H2,(H,25,29)/b16-8-

InChIKey

ANKSQCATFOIWHW-PXNMLYILSA-N

Compound name

N-(3,4-dichlorophenyl)-3-[(6Z)-6-[(3,4-dichlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]propanamide

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]+	512.95078	215.1
[M+Na]+	534.93272	227.7
[M-H]-	510.93622	220.6
[M+NH4]+	529.97732	224.6
[M+K]+	550.90666	219.8
[M+H-H2O]+	494.94076	207.6
[M+HCOO]-	556.94170	212.7
[M+CH3COO]-	570.95735	222.5
[M+Na-2H]-	532.91817	209.0
[M]+	511.94295	223.6
[M]-	511.94405	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.95078

215.1

[M+Na]+

534.93272

227.7

[M-H]-

510.93622

220.6

[M+NH4]+

529.97732

224.6

[M+K]+

550.90666

219.8

[M+H-H2O]+

494.94076

207.6

[M+HCOO]-

556.94170

212.7

[M+CH3COO]-

570.95735

222.5

[M+Na-2H]-

532.91817

209.0

[M]+

511.94295

223.6

[M]-

511.94405

223.6

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

Nsc625831

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe