CID 22831558

914201-19-7

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

16
Patents

232.04596 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.053236 146.0
[M+Na]+ 255.035178 156.9
[M-H]- 231.038684 146.2
[M+NH4]+ 250.079783 155.9
[M+K]+ 271.009118 152.0
[M+H-H2O]+ 215.043220 136.0
[M+HCOO]- 277.044161 162.0
[M+CH3COO]- 291.059811 189.9
[M+Na-2H]- 253.020626 150.3
[M]+ 232.04541142 144.4
[M]- 232.04650858 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