CID 67436354

100257-13-4

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

C1=CC=C(C(=C1)CCCCCC(=O)O)O

InChI

InChI=1S/C12H16O3/c13-11-8-5-4-7-10(11)6-2-1-3-9-12(14)15/h4-5,7-8,13H,1-3,6,9H2,(H,14,15)

InChIKey

SMYWKSLAJMPFSS-UHFFFAOYSA-N

Compound name

6-(2-hydroxyphenyl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 208.10994 Da
Monoisotopic Mass: 2.8
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]+	209.117216	147.0
[M+Na]+	231.099158	153.1
[M-H]-	207.102664	147.6
[M+NH4]+	226.143763	164.5
[M+K]+	247.073098	150.1
[M+H-H2O]+	191.107200	141.2
[M+HCOO]-	253.108141	167.5
[M+CH3COO]-	267.123791	182.3
[M+Na-2H]-	229.084606	150.7
[M]+	208.10939142	147.6
[M]-	208.11048858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe