CID 136262895

5-(4-fluorophenyl)-6-methyl-2-(1h-pyrrol-3-yl)-3h,4h-thieno[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C17H12FN3OS
SMILES
CC1=C(C2=C(S1)N=C(NC2=O)C3=CNC=C3)C4=CC=C(C=C4)F
InChI
InChI=1S/C17H12FN3OS/c1-9-13(10-2-4-12(18)5-3-10)14-16(22)20-15(21-17(14)23-9)11-6-7-19-8-11/h2-8,19H,1H3,(H,20,21,22)
InChIKey
LAMPVIKYNKPGPB-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.0685 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07578 171.7
[M+Na]+ 348.05772 185.6
[M-H]- 324.06122 177.5
[M+NH4]+ 343.10232 186.7
[M+K]+ 364.03166 176.9
[M+H-H2O]+ 308.06576 163.9
[M+HCOO]- 370.06670 187.2
[M+CH3COO]- 384.08235 183.5
[M+Na-2H]- 346.04317 170.9
[M]+ 325.06795 173.9
[M]- 325.06905 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.