CID 59178505

5-methyl-6-(trifluoromethyl)pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C8H6F3NO2
SMILES
CC1=C(N=C(C=C1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H6F3NO2/c1-4-2-3-5(7(13)14)12-6(4)8(9,10)11/h2-3H,1H3,(H,13,14)
InChIKey
MTJDDSOCIYWSNA-UHFFFAOYSA-N
Compound name
5-methyl-6-(trifluoromethyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

205.03506 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.042336 136.8
[M+Na]+ 228.024278 146.7
[M-H]- 204.027784 134.6
[M+NH4]+ 223.068883 154.1
[M+K]+ 243.998218 144.1
[M+H-H2O]+ 188.032320 128.7
[M+HCOO]- 250.033261 153.8
[M+CH3COO]- 264.048911 182.6
[M+Na-2H]- 226.009726 141.5
[M]+ 205.03451142 133.1
[M]- 205.03560858 133.1
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