CID 59553896

4-chloro-2-(trifluoromethyl)nicotinic acid

Structural Information

Molecular Formula
C7H3ClF3NO2
SMILES
C1=CN=C(C(=C1Cl)C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H3ClF3NO2/c8-3-1-2-12-5(7(9,10)11)4(3)6(13)14/h1-2H,(H,13,14)
InChIKey
LORVMHLMFSWALD-UHFFFAOYSA-N
Compound name
4-chloro-2-(trifluoromethyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

224.98044 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.98772 135.9
[M+Na]+ 247.96966 147.0
[M-H]- 223.97316 133.8
[M+NH4]+ 243.01426 153.3
[M+K]+ 263.94360 142.6
[M+H-H2O]+ 207.97770 128.7
[M+HCOO]- 269.97864 148.7
[M+CH3COO]- 283.99429 183.4
[M+Na-2H]- 245.95511 140.9
[M]+ 224.97989 134.0
[M]- 224.98099 134.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe