CID 2736751

4-(decyloxy)-2-fluorobenzoic acid

Structural Information

Molecular Formula
C17H25FO3
SMILES
CCCCCCCCCCOC1=CC(=C(C=C1)C(=O)O)F
InChI
InChI=1S/C17H25FO3/c1-2-3-4-5-6-7-8-9-12-21-14-10-11-15(17(19)20)16(18)13-14/h10-11,13H,2-9,12H2,1H3,(H,19,20)
InChIKey
KGDJHFSYERDQGZ-UHFFFAOYSA-N
Compound name
4-decoxy-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

296.17877 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.18605 171.7
[M+Na]+ 319.16799 177.0
[M-H]- 295.17149 171.7
[M+NH4]+ 314.21259 186.6
[M+K]+ 335.14193 173.3
[M+H-H2O]+ 279.17603 163.8
[M+HCOO]- 341.17697 190.9
[M+CH3COO]- 355.19262 203.8
[M+Na-2H]- 317.15344 171.9
[M]+ 296.17822 175.3
[M]- 296.17932 175.3
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