CID 17750710

4-fluoro-3,5-dimethylbenzoic acid

Structural Information

Molecular Formula
C9H9FO2
SMILES
CC1=CC(=CC(=C1F)C)C(=O)O
InChI
InChI=1S/C9H9FO2/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3,(H,11,12)
InChIKey
MIKQQYBBVDHPST-UHFFFAOYSA-N
Compound name
4-fluoro-3,5-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

168.05865 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06593 130.1
[M+Na]+ 191.04787 140.0
[M-H]- 167.05137 132.2
[M+NH4]+ 186.09247 150.7
[M+K]+ 207.02181 137.8
[M+H-H2O]+ 151.05591 124.6
[M+HCOO]- 213.05685 151.8
[M+CH3COO]- 227.07250 178.9
[M+Na-2H]- 189.03332 134.1
[M]+ 168.05810 129.7
[M]- 168.05920 129.7
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