PubChemLite - 573669-21-3 (C21H19ClF3N3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)SC4=C2CCCC4

InChI

InChI=1S/C21H19ClF3N3O2S2/c1-2-28-19(30)17-12-5-3-4-6-15(12)32-18(17)27-20(28)31-10-16(29)26-11-7-8-14(22)13(9-11)21(23,24)25/h7-9H,2-6,10H2,1H3,(H,26,29)

InChIKey

JZEXJIGSSOPIFW-UHFFFAOYSA-N

Compound name

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

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]+	502.06322	208.2
[M+Na]+	524.04516	218.9
[M-H]-	500.04866	210.2
[M+NH4]+	519.08976	218.5
[M+K]+	540.01910	209.8
[M+H-H2O]+	484.05320	199.5
[M+HCOO]-	546.05414	208.1
[M+CH3COO]-	560.06979	215.4
[M+Na-2H]-	522.03061	207.2
[M]+	501.05539	212.8
[M]-	501.05649	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.06322

208.2

[M+Na]+

524.04516

218.9

[M-H]-

500.04866

210.2

[M+NH4]+

519.08976

218.5

[M+K]+

540.01910

209.8

[M+H-H2O]+

484.05320

199.5

[M+HCOO]-

546.05414

208.1

[M+CH3COO]-

560.06979

215.4

[M+Na-2H]-

522.03061

207.2

[M]+

501.05539

212.8

[M]-

501.05649

212.8

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

573669-21-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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