PubChemLite - Nsc634667 (C20H11Cl5N4O2S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1Cl)Cl)/C=C\2/C(=O)N3C(=NN=C3S2)CCC(=O)NC4=CC(=C(C=C4Cl)Cl)Cl

InChI

InChI=1S/C20H11Cl5N4O2S/c21-10-2-1-9(11(22)6-10)5-16-19(31)29-17(27-28-20(29)32-16)3-4-18(30)26-15-8-13(24)12(23)7-14(15)25/h1-2,5-8H,3-4H2,(H,26,30)/b16-5-

InChIKey

XEDMPWJCRXPRIG-BNCCVWRVSA-N

Compound name

3-[(6Z)-6-[(2,4-dichlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,4,5-trichlorophenyl)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]+	546.91182	220.7
[M+Na]+	568.89376	232.5
[M-H]-	544.89726	224.2
[M+NH4]+	563.93836	228.5
[M+K]+	584.86770	225.9
[M+H-H2O]+	528.90180	213.4
[M+HCOO]-	590.90274	212.8
[M+CH3COO]-	604.91839	226.4
[M+Na-2H]-	566.87921	212.6
[M]+	545.90399	227.4
[M]-	545.90509	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.91182

220.7

[M+Na]+

568.89376

232.5

[M-H]-

544.89726

224.2

[M+NH4]+

563.93836

228.5

[M+K]+

584.86770

225.9

[M+H-H2O]+

528.90180

213.4

[M+HCOO]-

590.90274

212.8

[M+CH3COO]-

604.91839

226.4

[M+Na-2H]-

566.87921

212.6

[M]+

545.90399

227.4

[M]-

545.90509

227.4

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

Nsc634667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe