CID 130923

6-fluorohomovanillic acid

Structural Information

Molecular Formula
C9H9FO4
SMILES
COC1=C(C=C(C(=C1)CC(=O)O)F)O
InChI
InChI=1S/C9H9FO4/c1-14-8-2-5(3-9(12)13)6(10)4-7(8)11/h2,4,11H,3H2,1H3,(H,12,13)
InChIKey
JPDCBZYVMUTEFB-UHFFFAOYSA-N
Compound name
2-(2-fluoro-4-hydroxy-5-methoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

200.0485 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05578 137.2
[M+Na]+ 223.03772 146.4
[M-H]- 199.04122 137.7
[M+NH4]+ 218.08232 155.5
[M+K]+ 239.01166 144.3
[M+H-H2O]+ 183.04576 131.2
[M+HCOO]- 245.04670 157.7
[M+CH3COO]- 259.06235 180.6
[M+Na-2H]- 221.02317 140.6
[M]+ 200.04795 137.8
[M]- 200.04905 137.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe