CID 53404423

5-(trifluoromethyl)pyrimidine-2-carboxylic acid

Structural Information

Molecular Formula
C6H3F3N2O2
SMILES
C1=C(C=NC(=N1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H3F3N2O2/c7-6(8,9)3-1-10-4(5(12)13)11-2-3/h1-2H,(H,12,13)
InChIKey
DMTVPKVFQQWGID-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

192.01466 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.021936 132.9
[M+Na]+ 215.003878 142.7
[M-H]- 191.007384 129.2
[M+NH4]+ 210.048483 149.0
[M+K]+ 230.977818 140.2
[M+H-H2O]+ 175.011920 123.9
[M+HCOO]- 237.012861 149.1
[M+CH3COO]- 251.028511 178.1
[M+Na-2H]- 212.989326 139.3
[M]+ 192.01411142 128.6
[M]- 192.01520858 128.6
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