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]+ 181.06593 135.5
[M+Na]+ 203.04787 144.3
[M-H]- 179.05137 138.4
[M+NH4]+ 198.09247 151.8
[M+K]+ 219.02181 144.6
[M+H-H2O]+ 163.05591 125.8
[M+HCOO]- 225.05685 154.8
[M+CH3COO]- 239.07250 183.3
[M+Na-2H]- 201.03332 141.7
[M]+ 180.05810 143.9
[M]- 180.05920 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.