PubChemLite - Nsc677646 (C20H17F5N2O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)C1C(=O)N(C(=S)N1CCS(=O)C2=CC=CC=C2)C3=C(C(=C(C(=C3F)F)F)F)F

InChI

InChI=1S/C20H17F5N2O2S2/c1-10(2)17-19(28)27(18-15(24)13(22)12(21)14(23)16(18)25)20(30)26(17)8-9-31(29)11-6-4-3-5-7-11/h3-7,10,17H,8-9H2,1-2H3

InChIKey

AESMQOQXEXROQB-UHFFFAOYSA-N

Compound name

1-[2-(benzenesulfinyl)ethyl]-3-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one

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]+	477.07244	198.9
[M+Na]+	499.05438	209.9
[M-H]-	475.05788	200.3
[M+NH4]+	494.09898	207.5
[M+K]+	515.02832	200.6
[M+H-H2O]+	459.06242	187.3
[M+HCOO]-	521.06336	201.1
[M+CH3COO]-	535.07901	236.4
[M+Na-2H]-	497.03983	187.5
[M]+	476.06461	198.2
[M]-	476.06571	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.07244

198.9

[M+Na]+

499.05438

209.9

[M-H]-

475.05788

200.3

[M+NH4]+

494.09898

207.5

[M+K]+

515.02832

200.6

[M+H-H2O]+

459.06242

187.3

[M+HCOO]-

521.06336

201.1

[M+CH3COO]-

535.07901

236.4

[M+Na-2H]-

497.03983

187.5

[M]+

476.06461

198.2

[M]-

476.06571

198.2

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

Nsc677646

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe