CID 22629

Hexyl salicylate

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCCCCCOC(=O)C1=CC=CC=C1O

InChI

InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3

InChIKey

DUKPKQFHJQGTGU-UHFFFAOYSA-N

Compound name

hexyl 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 12
References: 11151
Patents: 222.1256 Da
Monoisotopic Mass: 5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	223.13288	151.4
[M+Na]+	245.11482	162.7
[M+NH4]+	240.15942	158.5
[M+K]+	261.08876	156.4
[M-H]-	221.11832	152.2
[M+Na-2H]-	243.10027	156.4
[M]+	222.12505	153.0
[M]-	222.12615	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe