CID 129957845

5-(trifluoroacetyl)pyridine-2-carboxylicacid

Structural Information

Molecular Formula
C8H4F3NO3
SMILES
C1=CC(=NC=C1C(=O)C(F)(F)F)C(=O)O
InChI
InChI=1S/C8H4F3NO3/c9-8(10,11)6(13)4-1-2-5(7(14)15)12-3-4/h1-3H,(H,14,15)
InChIKey
XICCISYJPQJNDM-UHFFFAOYSA-N
Compound name
5-(2,2,2-trifluoroacetyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.01433 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.02161 138.4
[M+Na]+ 242.00355 147.3
[M-H]- 218.00705 135.9
[M+NH4]+ 237.04815 154.6
[M+K]+ 257.97749 145.1
[M+H-H2O]+ 202.01159 130.0
[M+HCOO]- 264.01253 154.8
[M+CH3COO]- 278.02818 183.4
[M+Na-2H]- 239.98900 142.7
[M]+ 219.01378 134.5
[M]- 219.01488 134.5
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

No patent data available for this compound.