CID 25210500

3-(trifluoromethyl)isonicotinic acid

Structural Information

Molecular Formula
C7H4F3NO2
SMILES
C1=CN=CC(=C1C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-11-2-1-4(5)6(12)13/h1-3H,(H,12,13)
InChIKey
FBOSFEOQEZQFOC-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

178
Patents

191.01941 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.02669 132.6
[M+Na]+ 214.00863 142.0
[M-H]- 190.01213 130.2
[M+NH4]+ 209.05323 150.2
[M+K]+ 229.98257 139.5
[M+H-H2O]+ 174.01667 124.4
[M+HCOO]- 236.01761 149.9
[M+CH3COO]- 250.03326 178.3
[M+Na-2H]- 211.99408 138.5
[M]+ 191.01886 128.2
[M]- 191.01996 128.2
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