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]+ 298.068556 160.8
[M+Na]+ 320.050498 171.4
[M-H]- 296.054004 162.1
[M+NH4]+ 315.095103 174.3
[M+K]+ 336.024438 166.6
[M+H-H2O]+ 280.058540 150.9
[M+HCOO]- 342.059481 177.4
[M+CH3COO]- 356.075131 200.2
[M+Na-2H]- 318.035946 163.4
[M]+ 297.06073142 158.4
[M]- 297.06182858 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.