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 169.5
[M+Na]+ 337.07812 182.0
[M-H]- 313.08162 175.2
[M+NH4]+ 332.12272 186.6
[M+K]+ 353.05206 174.9
[M+H-H2O]+ 297.08616 160.9
[M+HCOO]- 359.08710 183.7
[M+CH3COO]- 373.10275 181.4
[M+Na-2H]- 335.06357 171.2
[M]+ 314.08835 171.9
[M]- 314.08945 171.9
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.