CID 14642

Octyl 4-hydroxybenzoate

Structural Information

Molecular Formula
C15H22O3
SMILES
CCCCCCCCOC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3
InChIKey
RIKCMEDSBFQFAL-UHFFFAOYSA-N
Compound name
octyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

2247
Patents

250.15689 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 160.6
[M+Na]+ 273.146108 165.9
[M-H]- 249.149614 162.1
[M+NH4]+ 268.190713 177.2
[M+K]+ 289.120048 163.1
[M+H-H2O]+ 233.154150 153.9
[M+HCOO]- 295.155091 181.5
[M+CH3COO]- 309.170741 193.3
[M+Na-2H]- 271.131556 163.1
[M]+ 250.15634142 164.1
[M]- 250.15743858 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe