CID 58720236

3-fluoro-4,5-dimethylbenzoic acid

Structural Information

Molecular Formula
C9H9FO2
SMILES
CC1=CC(=CC(=C1C)F)C(=O)O
InChI
InChI=1S/C9H9FO2/c1-5-3-7(9(11)12)4-8(10)6(5)2/h3-4H,1-2H3,(H,11,12)
InChIKey
JTFCSGCTGDQWJE-UHFFFAOYSA-N
Compound name
3-fluoro-4,5-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

168.05865 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.065926 130.1
[M+Na]+ 191.047868 140.0
[M-H]- 167.051374 132.2
[M+NH4]+ 186.092473 150.7
[M+K]+ 207.021808 137.8
[M+H-H2O]+ 151.055910 124.6
[M+HCOO]- 213.056851 151.8
[M+CH3COO]- 227.072501 178.9
[M+Na-2H]- 189.033316 134.1
[M]+ 168.05810142 129.7
[M]- 168.05919858 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