CID 165989795

5-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C8H6F3NO3
SMILES
C1=CC(=NC=C1C(C(F)(F)F)O)C(=O)O
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)6(13)4-1-2-5(7(14)15)12-3-4/h1-3,6,13H,(H,14,15)
InChIKey
GPALVHFLCZPYRJ-UHFFFAOYSA-N
Compound name
5-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.02998 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.037256 140.4
[M+Na]+ 244.019198 148.6
[M-H]- 220.022704 136.5
[M+NH4]+ 239.063803 155.9
[M+K]+ 259.993138 146.1
[M+H-H2O]+ 204.027240 132.2
[M+HCOO]- 266.028181 155.1
[M+CH3COO]- 280.043831 181.8
[M+Na-2H]- 242.004646 144.1
[M]+ 221.02943142 135.3
[M]- 221.03052858 135.3
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.