CID 53211662

3-fluoro-4-(3-methylphenyl)benzoic acid

Structural Information

Molecular Formula
C14H11FO2
SMILES
CC1=CC(=CC=C1)C2=C(C=C(C=C2)C(=O)O)F
InChI
InChI=1S/C14H11FO2/c1-9-3-2-4-10(7-9)12-6-5-11(14(16)17)8-13(12)15/h2-8H,1H3,(H,16,17)
InChIKey
RWEMRZDXBYIYDX-UHFFFAOYSA-N
Compound name
3-fluoro-4-(3-methylphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.07431 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.081586 147.6
[M+Na]+ 253.063528 156.6
[M-H]- 229.067034 152.4
[M+NH4]+ 248.108133 165.1
[M+K]+ 269.037468 152.5
[M+H-H2O]+ 213.071570 140.1
[M+HCOO]- 275.072511 169.1
[M+CH3COO]- 289.088161 189.7
[M+Na-2H]- 251.048976 151.3
[M]+ 230.07376142 146.5
[M]- 230.07485858 146.5
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.