CID 1599977

477330-56-6

Structural Information

Molecular Formula
C24H21FN2O2S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC(=CC=C4)F)SC5=C3CCCC5
InChI
InChI=1S/C24H21FN2O2S2/c1-29-18-11-9-17(10-12-18)27-23(28)21-19-7-2-3-8-20(19)31-22(21)26-24(27)30-14-15-5-4-6-16(25)13-15/h4-6,9-13H,2-3,7-8,14H2,1H3
InChIKey
FKYJMCUQACOPFS-UHFFFAOYSA-N
Compound name
2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-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

452.10284 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.11012 201.1
[M+Na]+ 475.09206 217.2
[M+NH4]+ 470.13666 209.9
[M+K]+ 491.06600 205.2
[M-H]- 451.09556 207.0
[M+Na-2H]- 473.07751 208.9
[M]+ 452.10229 206.3
[M]- 452.10339 206.3
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.