CID 593523

3-fluoro-4-n-octyloxybenzoic acid

Structural Information

Molecular Formula
C15H21FO3
SMILES
CCCCCCCCOC1=C(C=C(C=C1)C(=O)O)F
InChI
InChI=1S/C15H21FO3/c1-2-3-4-5-6-7-10-19-14-9-8-12(15(17)18)11-13(14)16/h8-9,11H,2-7,10H2,1H3,(H,17,18)
InChIKey
SQVFTDZEUGEJTQ-UHFFFAOYSA-N
Compound name
3-fluoro-4-octoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

268.14746 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15474 162.5
[M+Na]+ 291.13668 168.7
[M-H]- 267.14018 162.8
[M+NH4]+ 286.18128 178.5
[M+K]+ 307.11062 165.4
[M+H-H2O]+ 251.14472 155.0
[M+HCOO]- 313.14566 182.3
[M+CH3COO]- 327.16131 197.8
[M+Na-2H]- 289.12213 163.7
[M]+ 268.14691 165.3
[M]- 268.14801 165.3
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