CID 50987622

4-(3,4-dimethylphenyl)-2-fluorobenzoic acid

Structural Information

Molecular Formula
C15H13FO2
SMILES
CC1=C(C=C(C=C1)C2=CC(=C(C=C2)C(=O)O)F)C
InChI
InChI=1S/C15H13FO2/c1-9-3-4-11(7-10(9)2)12-5-6-13(15(17)18)14(16)8-12/h3-8H,1-2H3,(H,17,18)
InChIKey
DTYQQHFUTOPXLE-UHFFFAOYSA-N
Compound name
4-(3,4-dimethylphenyl)-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

244.08995 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.097226 151.6
[M+Na]+ 267.079168 161.1
[M-H]- 243.082674 156.7
[M+NH4]+ 262.123773 168.9
[M+K]+ 283.053108 156.9
[M+H-H2O]+ 227.087210 144.2
[M+HCOO]- 289.088151 172.8
[M+CH3COO]- 303.103801 193.9
[M+Na-2H]- 265.064616 154.1
[M]+ 244.08940142 151.3
[M]- 244.09049858 151.3
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

patents stripe