CID 79002572

890097-97-9

Structural Information

Molecular Formula
C9H7FO3
SMILES
CC1=C(C=CC(=C1)C(=O)C(=O)O)F
InChI
InChI=1S/C9H7FO3/c1-5-4-6(2-3-7(5)10)8(11)9(12)13/h2-4H,1H3,(H,12,13)
InChIKey
RECCTONTBJBQKM-UHFFFAOYSA-N
Compound name
2-(4-fluoro-3-methylphenyl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.03792 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04520 132.6
[M+Na]+ 205.02714 141.5
[M-H]- 181.03064 134.3
[M+NH4]+ 200.07174 152.0
[M+K]+ 221.00108 139.6
[M+H-H2O]+ 165.03518 126.6
[M+HCOO]- 227.03612 153.7
[M+CH3COO]- 241.05177 179.8
[M+Na-2H]- 203.01259 136.0
[M]+ 182.03737 131.9
[M]- 182.03847 131.9
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.