CID 14761447

131747-41-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1714
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

literature stripe

Patent stripe

patents stripe