CID 2059439

451461-16-8

Structural Information

Molecular Formula
C14H9FN2O3S
SMILES
C1=CC(=CC=C1C2=CSC3=C2C(=O)N(C=N3)CC(=O)O)F
InChI
InChI=1S/C14H9FN2O3S/c15-9-3-1-8(2-4-9)10-6-21-13-12(10)14(20)17(7-16-13)5-11(18)19/h1-4,6-7H,5H2,(H,18,19)
InChIKey
FNDPOMZAVHHQNW-UHFFFAOYSA-N
Compound name
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0318 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.03908 163.4
[M+Na]+ 327.02102 176.0
[M-H]- 303.02452 167.7
[M+NH4]+ 322.06562 179.0
[M+K]+ 342.99496 170.1
[M+H-H2O]+ 287.02906 155.5
[M+HCOO]- 349.03000 179.7
[M+CH3COO]- 363.04565 175.8
[M+Na-2H]- 325.00647 165.2
[M]+ 304.03125 168.1
[M]- 304.03235 168.1
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.