CID 6021887

3-hexenyl salicylate

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

CC/C=C/CCOC(=O)C1=CC=CC=C1O

InChI

InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3+

InChIKey

IEPWIPZLLIOZLU-ONEGZZNKSA-N

Compound name

[(E)-hex-3-enyl] 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 5
References: 4362
Patents: 220.10994 Da
Monoisotopic Mass: 4.4
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]+	221.117216	150.1
[M+Na]+	243.099158	156.7
[M-H]-	219.102664	152.0
[M+NH4]+	238.143763	167.9
[M+K]+	259.073098	153.7
[M+H-H2O]+	203.107200	144.0
[M+HCOO]-	265.108141	171.9
[M+CH3COO]-	279.123791	185.7
[M+Na-2H]-	241.084606	153.7
[M]+	220.10939142	152.1
[M]-	220.11048858	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe