CID 2782930

849020-87-7

Structural Information

Molecular Formula
C7H4F3NO3
SMILES
C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKey
WCUKVMMGYGOCGJ-UHFFFAOYSA-N
Compound name
6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

47
Patents

207.01433 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.02161 134.8
[M+Na]+ 230.00355 144.9
[M-H]- 206.00705 131.4
[M+NH4]+ 225.04815 151.2
[M+K]+ 245.97749 141.5
[M+H-H2O]+ 190.01159 127.0
[M+HCOO]- 252.01253 151.0
[M+CH3COO]- 266.02818 178.3
[M+Na-2H]- 227.98900 139.5
[M]+ 207.01378 129.7
[M]- 207.01488 129.7
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