PubChemLite - 476484-87-4 (C26H22F3N3O3S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=CC(=C4)C(F)(F)F)SC5=C3CCCC5

InChI

InChI=1S/C26H22F3N3O3S2/c1-35-18-11-9-17(10-12-18)32-24(34)22-19-7-2-3-8-20(19)37-23(22)31-25(32)36-14-21(33)30-16-6-4-5-15(13-16)26(27,28)29/h4-6,9-13H,2-3,7-8,14H2,1H3,(H,30,33)

InChIKey

WJLJCPAEFCEXSU-UHFFFAOYSA-N

Compound name

2-[[3-(4-methoxyphenyl)-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]+	546.11275	222.7
[M+Na]+	568.09469	231.6
[M-H]-	544.09819	227.1
[M+NH4]+	563.13929	229.4
[M+K]+	584.06863	223.0
[M+H-H2O]+	528.10273	211.8
[M+HCOO]-	590.10367	227.0
[M+CH3COO]-	604.11932	228.7
[M+Na-2H]-	566.08014	222.6
[M]+	545.10492	225.6
[M]-	545.10602	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.11275

222.7

[M+Na]+

568.09469

231.6

[M-H]-

544.09819

227.1

[M+NH4]+

563.13929

229.4

[M+K]+

584.06863

223.0

[M+H-H2O]+

528.10273

211.8

[M+HCOO]-

590.10367

227.0

[M+CH3COO]-

604.11932

228.7

[M+Na-2H]-

566.08014

222.6

[M]+

545.10492

225.6

[M]-

545.10602

225.6

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

476484-87-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe