CID 72215717

1393552-13-0

Structural Information

Molecular Formula
C8H3F3N2O2
SMILES
C1=C(C=C(N=C1C#N)C(F)(F)F)C(=O)O
InChI
InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-4(7(14)15)1-5(3-12)13-6/h1-2H,(H,14,15)
InChIKey
UGLIPVLYKLHYCT-UHFFFAOYSA-N
Compound name
2-cyano-6-(trifluoromethyl)pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.01466 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.021936 138.1
[M+Na]+ 239.003878 148.8
[M-H]- 215.007384 135.6
[M+NH4]+ 234.048483 152.8
[M+K]+ 254.977818 146.2
[M+H-H2O]+ 199.011920 123.4
[M+HCOO]- 261.012861 152.0
[M+CH3COO]- 275.028511 195.8
[M+Na-2H]- 236.989326 142.3
[M]+ 216.01411142 129.4
[M]- 216.01520858 129.4
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.