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]+ 248.071746 151.3
[M+Na]+ 270.053688 159.6
[M-H]- 246.057194 154.4
[M+NH4]+ 265.098293 166.3
[M+K]+ 286.027628 156.0
[M+H-H2O]+ 230.061730 142.4
[M+HCOO]- 292.062671 172.0
[M+CH3COO]- 306.078321 190.2
[M+Na-2H]- 268.039136 156.3
[M]+ 247.06392142 151.3
[M]- 247.06501858 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