CID 23019

Pentyl 4-hydroxybenzoate

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CCCCCOC(=O)C1=CC=C(C=C1)O

InChI

InChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3

InChIKey

ZNSSPLQZSUWFJT-UHFFFAOYSA-N

Compound name

pentyl 4-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 553
Patents: 208.10994 Da
Monoisotopic Mass: 3.8
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	146.6
[M+Na]+	231.099158	153.3
[M-H]-	207.102664	148.7
[M+NH4]+	226.143763	165.0
[M+K]+	247.073098	151.2
[M+H-H2O]+	191.107200	140.6
[M+HCOO]-	253.108141	168.6
[M+CH3COO]-	267.123791	184.2
[M+Na-2H]-	229.084606	150.8
[M]+	208.10939142	149.1
[M]-	208.11048858	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe