CID 3700917

3-(4-methylphenyl)-2-{[3-(trifluoromethyl)benzyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C25H21F3N2OS2
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC(=CC=C4)C(F)(F)F)SC5=C3CCCC5
InChI
InChI=1S/C25H21F3N2OS2/c1-15-9-11-18(12-10-15)30-23(31)21-19-7-2-3-8-20(19)33-22(21)29-24(30)32-14-16-5-4-6-17(13-16)25(26,27)28/h4-6,9-13H,2-3,7-8,14H2,1H3
InChIKey
IUOUHNIQEXTVJJ-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-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

486.10474 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.11202 211.7
[M+Na]+ 509.09396 223.2
[M-H]- 485.09746 216.6
[M+NH4]+ 504.13856 221.7
[M+K]+ 525.06790 213.2
[M+H-H2O]+ 469.10200 200.8
[M+HCOO]- 531.10294 216.0
[M+CH3COO]- 545.11859 219.2
[M+Na-2H]- 507.07941 210.2
[M]+ 486.10419 213.4
[M]- 486.10529 213.4
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.