CID 5105200

3-(decyloxy)benzoic acid

Structural Information

Molecular Formula
C17H26O3
SMILES
CCCCCCCCCCOC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-13-20-16-12-10-11-15(14-16)17(18)19/h10-12,14H,2-9,13H2,1H3,(H,18,19)
InChIKey
GQQMIUHFDWGLCQ-UHFFFAOYSA-N
Compound name
3-decoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

278.1882 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.19548 169.6
[M+Na]+ 301.17742 173.9
[M-H]- 277.18092 170.6
[M+NH4]+ 296.22202 184.9
[M+K]+ 317.15136 170.6
[M+H-H2O]+ 261.18546 162.4
[M+HCOO]- 323.18640 189.8
[M+CH3COO]- 337.20205 199.9
[M+Na-2H]- 299.16287 171.0
[M]+ 278.18765 173.9
[M]- 278.18875 173.9
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