CID 3062442

4-((5-hydroxypentyl)oxy)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

C1=CC(=CC=C1C(=O)O)OCCCCCO

InChI

InChI=1S/C12H16O4/c13-8-2-1-3-9-16-11-6-4-10(5-7-11)12(14)15/h4-7,13H,1-3,8-9H2,(H,14,15)

InChIKey

DSKAHWKQBWNZCK-UHFFFAOYSA-N

Compound name

4-(5-hydroxypentoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 37
Patents: 224.10486 Da
Monoisotopic Mass: 2.7
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]+	225.11214	150.3
[M+Na]+	247.09408	160.7
[M+NH4]+	242.13868	156.6
[M+K]+	263.06802	155.6
[M-H]-	223.09758	150.1
[M+Na-2H]-	245.07953	154.5
[M]+	224.10431	151.4
[M]-	224.10541	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe