CID 1557101

477329-57-0

Structural Information

Molecular Formula
C25H21F3N2O2S2
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.09964 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.10692 210.2
[M+Na]+ 525.08886 222.3
[M+NH4]+ 520.13346 216.2
[M+K]+ 541.06280 212.3
[M-H]- 501.09236 211.8
[M+Na-2H]- 523.07431 215.5
[M]+ 502.09909 213.3
[M]- 502.10019 213.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.