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]+ 245.09723 151.6
[M+Na]+ 267.07917 161.1
[M-H]- 243.08267 156.7
[M+NH4]+ 262.12377 168.9
[M+K]+ 283.05311 156.9
[M+H-H2O]+ 227.08721 144.2
[M+HCOO]- 289.08815 172.8
[M+CH3COO]- 303.10380 193.9
[M+Na-2H]- 265.06462 154.1
[M]+ 244.08940 151.3
[M]- 244.09050 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