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]+ 167.05029 129.5
[M+Na]+ 189.03223 138.8
[M-H]- 165.03573 131.2
[M+NH4]+ 184.07683 149.8
[M+K]+ 205.00617 135.9
[M+H-H2O]+ 149.04027 123.8
[M+HCOO]- 211.04121 151.5
[M+CH3COO]- 225.05686 176.8
[M+Na-2H]- 187.01768 134.2
[M]+ 166.04246 128.1
[M]- 166.04356 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.