CID 81378

6946-99-2

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

C1=CC=C(C=C1)C(=O)OCCCO

InChI

InChI=1S/C10H12O3/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2

InChIKey

BZISNWGGPWSXTK-UHFFFAOYSA-N

Compound name

3-hydroxypropyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 876
Patents: 180.07864 Da
Monoisotopic Mass: 1.8
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]+	181.08592	138.0
[M+Na]+	203.06786	144.5
[M-H]-	179.07136	140.1
[M+NH4]+	198.11246	157.1
[M+K]+	219.04180	142.9
[M+H-H2O]+	163.07590	132.1
[M+HCOO]-	225.07684	160.6
[M+CH3COO]-	239.09249	177.0
[M+Na-2H]-	201.05331	143.9
[M]+	180.07809	139.3
[M]-	180.07919	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe