CID 22831558

4-cyclopropyl-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C9H7F3N2O2
SMILES
C1CC1C2=NC(=NC=C2C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H7F3N2O2/c10-9(11,12)8-13-3-5(7(15)16)6(14-8)4-1-2-4/h3-4H,1-2H2,(H,15,16)
InChIKey
ZESNFMDGMALERE-UHFFFAOYSA-N
Compound name
4-cyclopropyl-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

232.04596 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.05324 146.0
[M+Na]+ 255.03518 156.9
[M-H]- 231.03868 146.2
[M+NH4]+ 250.07978 155.9
[M+K]+ 271.00912 152.0
[M+H-H2O]+ 215.04322 136.0
[M+HCOO]- 277.04416 162.0
[M+CH3COO]- 291.05981 189.9
[M+Na-2H]- 253.02063 150.3
[M]+ 232.04541 144.4
[M]- 232.04651 144.4
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