CID 167726927

2913277-86-6

Structural Information

Molecular Formula
C10H9FO2
SMILES
CC1(CC2=C1C=CC(=C2)F)C(=O)O
InChI
InChI=1S/C10H9FO2/c1-10(9(12)13)5-6-4-7(11)2-3-8(6)10/h2-4H,5H2,1H3,(H,12,13)
InChIKey
PWXFIQZZXCAXBT-UHFFFAOYSA-N
Compound name
3-fluoro-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.05865 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.065926 135.5
[M+Na]+ 203.047868 144.3
[M-H]- 179.051374 138.4
[M+NH4]+ 198.092473 151.8
[M+K]+ 219.021808 144.6
[M+H-H2O]+ 163.055910 125.8
[M+HCOO]- 225.056851 154.8
[M+CH3COO]- 239.072501 183.3
[M+Na-2H]- 201.033316 141.7
[M]+ 180.05810142 143.9
[M]- 180.05919858 143.9
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

No patent data available for this compound.