CID 2733401

3-fluoro-4-methoxybenzoic acid

Structural Information

Molecular Formula
C8H7FO3
SMILES
COC1=C(C=C(C=C1)C(=O)O)F
InChI
InChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey
HYNNNQDQEORWEU-UHFFFAOYSA-N
Compound name
3-fluoro-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

791
Patents

170.03792 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04520 129.5
[M+Na]+ 193.02714 138.7
[M-H]- 169.03064 131.2
[M+NH4]+ 188.07174 149.5
[M+K]+ 209.00108 137.2
[M+H-H2O]+ 153.03518 123.5
[M+HCOO]- 215.03612 151.7
[M+CH3COO]- 229.05177 176.7
[M+Na-2H]- 191.01259 134.6
[M]+ 170.03737 129.8
[M]- 170.03847 129.8
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