CID 36818

Brn 0561562

Structural Information

Molecular Formula
C17H15FN2OS
SMILES
CC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1C4=CC=C(C=C4)F
InChI
InChI=1S/C17H15FN2OS/c1-10-19-16-15(13-4-2-3-5-14(13)22-16)17(21)20(10)12-8-6-11(18)7-9-12/h6-9H,2-5H2,1H3
InChIKey
BOVPWLXJWLKDKJ-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-2-methyl-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

314.0889 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.09618 170.0
[M+Na]+ 337.07812 185.7
[M+NH4]+ 332.12272 179.3
[M+K]+ 353.05206 176.6
[M-H]- 313.08162 173.7
[M+Na-2H]- 335.06357 176.7
[M]+ 314.08835 173.9
[M]- 314.08945 173.9
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.