CID 727600

5-(4-fluorophenyl)-3h,4h-thieno[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C12H7FN2OS
SMILES
C1=CC(=CC=C1C2=CSC3=C2C(=O)NC=N3)F
InChI
InChI=1S/C12H7FN2OS/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(16)14-6-15-12/h1-6H,(H,14,15,16)
InChIKey
DARIIFLATJJEOB-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

15
Patents

246.0263 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.03358 147.9
[M+Na]+ 269.01552 161.4
[M-H]- 245.01902 152.1
[M+NH4]+ 264.06012 166.1
[M+K]+ 284.98946 154.7
[M+H-H2O]+ 229.02356 140.4
[M+HCOO]- 291.02450 165.5
[M+CH3COO]- 305.04015 161.4
[M+Na-2H]- 267.00097 152.2
[M]+ 246.02575 150.1
[M]- 246.02685 150.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe