CID 8167074

2,6-dimethyl-4-fluorobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
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 134.1
[M+Na]+ 191.04787 146.4
[M+NH4]+ 186.09247 141.6
[M+K]+ 207.02181 141.0
[M-H]- 167.05137 134.1
[M+Na-2H]- 189.03332 139.4
[M]+ 168.05810 135.7
[M]- 168.05920 135.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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