CID 2781028

6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C8H6F3NO3
SMILES
C1=CC(=NC=C1C(=O)O)OCC(F)(F)F
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)4-15-6-2-1-5(3-12-6)7(13)14/h1-3H,4H2,(H,13,14)
InChIKey
GZOOLXWQKURRPU-UHFFFAOYSA-N
Compound name
6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

344
Patents

221.02998 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.037256 140.3
[M+Na]+ 244.019198 149.2
[M-H]- 220.022704 137.7
[M+NH4]+ 239.063803 156.6
[M+K]+ 259.993138 147.0
[M+H-H2O]+ 204.027240 131.7
[M+HCOO]- 266.028181 157.5
[M+CH3COO]- 280.043831 183.4
[M+Na-2H]- 242.004646 145.7
[M]+ 221.02943142 137.7
[M]- 221.03052858 137.7
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