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: 624
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]+	209.11722	146.6
[M+Na]+	231.09916	153.3
[M-H]-	207.10266	148.7
[M+NH4]+	226.14376	165.0
[M+K]+	247.07310	151.2
[M+H-H2O]+	191.10720	140.6
[M+HCOO]-	253.10814	168.6
[M+CH3COO]-	267.12379	184.2
[M+Na-2H]-	229.08461	150.8
[M]+	208.10939	149.1
[M]-	208.11049	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe