CID 53406050

1105979-57-4

Structural Information

Molecular Formula
C8H6F3NO2
SMILES
CC1=CC(=CN=C1C(F)(F)F)C(=O)O
InChI
InChI=1S/C8H6F3NO2/c1-4-2-5(7(13)14)3-12-6(4)8(9,10)11/h2-3H,1H3,(H,13,14)
InChIKey
HECOUXKBSDTMFZ-UHFFFAOYSA-N
Compound name
5-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

205.03506 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.04234 136.8
[M+Na]+ 228.02428 146.7
[M-H]- 204.02778 134.6
[M+NH4]+ 223.06888 154.1
[M+K]+ 243.99822 144.1
[M+H-H2O]+ 188.03232 128.7
[M+HCOO]- 250.03326 153.8
[M+CH3COO]- 264.04891 182.6
[M+Na-2H]- 226.00973 141.5
[M]+ 205.03451 133.1
[M]- 205.03561 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