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

5
Annotation Hits: 12
References: 11603
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]+	223.132876	151.3
[M+Na]+	245.114818	157.5
[M-H]-	221.118324	153.2
[M+NH4]+	240.159423	169.1
[M+K]+	261.088758	155.2
[M+H-H2O]+	205.122860	145.1
[M+HCOO]-	267.123801	172.9
[M+CH3COO]-	281.139451	187.2
[M+Na-2H]-	243.100266	154.9
[M]+	222.12505142	154.1
[M]-	222.12614858	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe