PubChemLite - 477329-57-0 (C25H21F3N2O2S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC(=CC=C4)C(F)(F)F)SC5=C3CCCC5

InChI

InChI=1S/C25H21F3N2O2S2/c1-32-18-11-9-17(10-12-18)30-23(31)21-19-7-2-3-8-20(19)34-22(21)29-24(30)33-14-15-5-4-6-16(13-15)25(26,27)28/h4-6,9-13H,2-3,7-8,14H2,1H3

InChIKey

HTZAPBQKWWNPTI-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-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]+	503.10692	215.1
[M+Na]+	525.08886	226.1
[M-H]-	501.09236	220.0
[M+NH4]+	520.13346	224.3
[M+K]+	541.06280	216.9
[M+H-H2O]+	485.09690	204.1
[M+HCOO]-	547.09784	219.5
[M+CH3COO]-	561.11349	222.3
[M+Na-2H]-	523.07431	214.0
[M]+	502.09909	218.1
[M]-	502.10019	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.10692

215.1

[M+Na]+

525.08886

226.1

[M-H]-

501.09236

220.0

[M+NH4]+

520.13346

224.3

[M+K]+

541.06280

216.9

[M+H-H2O]+

485.09690

204.1

[M+HCOO]-

547.09784

219.5

[M+CH3COO]-

561.11349

222.3

[M+Na-2H]-

523.07431

214.0

[M]+

502.09909

218.1

[M]-

502.10019

218.1

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

477329-57-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe