477318-96-0 (C27H24F3N3O3S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=CC(=C4)C(F)(F)F)SC5=C3CCCC5

InChI

InChI=1S/C27H24F3N3O3S2/c1-2-36-19-12-10-18(11-13-19)33-25(35)23-20-8-3-4-9-21(20)38-24(23)32-26(33)37-15-22(34)31-17-7-5-6-16(14-17)27(28,29)30/h5-7,10-14H,2-4,8-9,15H2,1H3,(H,31,34)

InChIKey

SSDNWHAJKKWDQS-UHFFFAOYSA-N

Compound name

2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]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]+	560.128376	226.6
[M+Na]+	582.110318	235.0
[M-H]-	558.113824	230.8
[M+NH4]+	577.154923	232.7
[M+K]+	598.084258	226.3
[M+H-H2O]+	542.118360	215.5
[M+HCOO]-	604.119301	230.5
[M+CH3COO]-	618.134951	232.1
[M+Na-2H]-	580.095766	226.1
[M]+	559.12055142	229.7
[M]-	559.12164858	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.128376

226.6

[M+Na]+

582.110318

235.0

[M-H]-

558.113824

230.8

[M+NH4]+

577.154923

232.7

[M+K]+

598.084258

226.3

[M+H-H2O]+

542.118360

215.5

[M+HCOO]-

604.119301

230.5

[M+CH3COO]-

618.134951

232.1

[M+Na-2H]-

580.095766

226.1

[M]+

559.12055142

229.7

[M]-

559.12164858

229.7

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

477318-96-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe