PubChemLite - 476486-23-4 (C25H19ClF3N3O2S2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)NC5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C25H19ClF3N3O2S2/c26-15-8-10-17(11-9-15)32-23(34)21-18-6-1-2-7-19(18)36-22(21)31-24(32)35-13-20(33)30-16-5-3-4-14(12-16)25(27,28)29/h3-5,8-12H,1-2,6-7,13H2,(H,30,33)

InChIKey

RKSGJKYNRYVQMP-UHFFFAOYSA-N

Compound name

2-[[3-(4-chlorophenyl)-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]+	550.06318	220.1
[M+Na]+	572.04512	230.6
[M-H]-	548.04862	224.9
[M+NH4]+	567.08972	227.9
[M+K]+	588.01906	220.7
[M+H-H2O]+	532.05316	210.1
[M+HCOO]-	594.05410	220.3
[M+CH3COO]-	608.06975	226.6
[M+Na-2H]-	570.03057	219.8
[M]+	549.05535	223.9
[M]-	549.05645	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.06318

220.1

[M+Na]+

572.04512

230.6

[M-H]-

548.04862

224.9

[M+NH4]+

567.08972

227.9

[M+K]+

588.01906

220.7

[M+H-H2O]+

532.05316

210.1

[M+HCOO]-

594.05410

220.3

[M+CH3COO]-

608.06975

226.6

[M+Na-2H]-

570.03057

219.8

[M]+

549.05535

223.9

[M]-

549.05645

223.9

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

476486-23-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe