CID 53417026

2-(difluoromethyl)pyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C6H4F2N2O2
SMILES
C1=C(C=NC(=N1)C(F)F)C(=O)O
InChI
InChI=1S/C6H4F2N2O2/c7-4(8)5-9-1-3(2-10-5)6(11)12/h1-2,4H,(H,11,12)
InChIKey
ZKUXPKXRJRMEJB-UHFFFAOYSA-N
Compound name
2-(difluoromethyl)pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

174.02408 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.03136 129.5
[M+Na]+ 197.01330 138.6
[M-H]- 173.01680 126.9
[M+NH4]+ 192.05790 146.2
[M+K]+ 212.98724 136.7
[M+H-H2O]+ 157.02134 121.0
[M+HCOO]- 219.02228 147.5
[M+CH3COO]- 233.03793 176.5
[M+Na-2H]- 194.99875 134.7
[M]+ 174.02353 126.5
[M]- 174.02463 126.5
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

patents stripe