PubChemLite - Nsc634672 (C20H13Cl3N4O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H13Cl3N4O2S/c21-12-5-6-14(23)15(10-12)24-18(28)8-7-17-25-26-20-27(17)19(29)16(30-20)9-11-3-1-2-4-13(11)22/h1-6,9-10H,7-8H2,(H,24,28)/b16-9-

InChIKey

SKPZHUYUYHUEPT-SXGWCWSVSA-N

Compound name

3-[(6Z)-6-[(2-chlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,5-dichlorophenyl)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]+	478.98976	209.4
[M+Na]+	500.97170	222.4
[M-H]-	476.97520	216.6
[M+NH4]+	496.01630	220.3
[M+K]+	516.94564	213.7
[M+H-H2O]+	460.97974	201.6
[M+HCOO]-	522.98068	212.6
[M+CH3COO]-	536.99633	218.3
[M+Na-2H]-	498.95715	205.2
[M]+	477.98193	218.7
[M]-	477.98303	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.98976

209.4

[M+Na]+

500.97170

222.4

[M-H]-

476.97520

216.6

[M+NH4]+

496.01630

220.3

[M+K]+

516.94564

213.7

[M+H-H2O]+

460.97974

201.6

[M+HCOO]-

522.98068

212.6

[M+CH3COO]-

536.99633

218.3

[M+Na-2H]-

498.95715

205.2

[M]+

477.98193

218.7

[M]-

477.98303

218.7

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

Nsc634672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe