CID 11148720

4-(5-hexen-1-yloxy)benzoic acid

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

C=CCCCCOC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C13H16O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h2,6-9H,1,3-5,10H2,(H,14,15)

InChIKey

IBSMHZIMQAHZSK-UHFFFAOYSA-N

Compound name

4-hex-5-enoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 47
Patents: 220.10994 Da
Monoisotopic Mass: 4.1
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	149.6
[M+Na]+	243.099158	156.0
[M-H]-	219.102664	151.5
[M+NH4]+	238.143763	167.3
[M+K]+	259.073098	153.1
[M+H-H2O]+	203.107200	143.4
[M+HCOO]-	265.108141	171.4
[M+CH3COO]-	279.123791	187.1
[M+Na-2H]-	241.084606	153.3
[M]+	220.10939142	151.8
[M]-	220.11048858	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe