CID 91664730

5-fluoro-2-(pyridin-4-ylmethoxy)benzoic acid

Structural Information

Molecular Formula
C13H10FNO3
SMILES
C1=CC(=C(C=C1F)C(=O)O)OCC2=CC=NC=C2
InChI
InChI=1S/C13H10FNO3/c14-10-1-2-12(11(7-10)13(16)17)18-8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,17)
InChIKey
ZBCLKJYGVDTYIB-UHFFFAOYSA-N
Compound name
5-fluoro-2-(pyridin-4-ylmethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

247.06447 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07175 151.3
[M+Na]+ 270.05369 159.6
[M-H]- 246.05719 154.4
[M+NH4]+ 265.09829 166.3
[M+K]+ 286.02763 156.0
[M+H-H2O]+ 230.06173 142.4
[M+HCOO]- 292.06267 172.0
[M+CH3COO]- 306.07832 190.2
[M+Na-2H]- 268.03914 156.3
[M]+ 247.06392 151.3
[M]- 247.06502 151.3
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

patents stripe