CID 127018578

3-ethenyl-5-fluorobenzoic acid

Structural Information

Molecular Formula
C9H7FO2
SMILES
C=CC1=CC(=CC(=C1)F)C(=O)O
InChI
InChI=1S/C9H7FO2/c1-2-6-3-7(9(11)12)5-8(10)4-6/h2-5H,1H2,(H,11,12)
InChIKey
HQQIGUCTUYFWER-UHFFFAOYSA-N
Compound name
3-ethenyl-5-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.04301 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.050286 129.5
[M+Na]+ 189.032228 138.8
[M-H]- 165.035734 131.2
[M+NH4]+ 184.076833 149.8
[M+K]+ 205.006168 135.9
[M+H-H2O]+ 149.040270 123.8
[M+HCOO]- 211.041211 151.5
[M+CH3COO]- 225.056861 176.8
[M+Na-2H]- 187.017676 134.2
[M]+ 166.04246142 128.1
[M]- 166.04355858 128.1
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.