CID 187228

80097-15-0

Structural Information

Molecular Formula
C14H10F3NO3
SMILES
CN1C=C(C(=O)C(=C1)C(=O)O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C14H10F3NO3/c1-18-6-10(12(19)11(7-18)13(20)21)8-3-2-4-9(5-8)14(15,16)17/h2-7H,1H3,(H,20,21)
InChIKey
BXIRTBRYEAQDFM-UHFFFAOYSA-N
Compound name
1-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.06128 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06856 160.8
[M+Na]+ 320.05050 171.4
[M-H]- 296.05400 162.1
[M+NH4]+ 315.09510 174.3
[M+K]+ 336.02444 166.6
[M+H-H2O]+ 280.05854 150.9
[M+HCOO]- 342.05948 177.4
[M+CH3COO]- 356.07513 200.2
[M+Na-2H]- 318.03595 163.4
[M]+ 297.06073 158.4
[M]- 297.06183 158.4
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.