CID 84459

Benzyl 3-hydroxypropionate

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

C1=CC=C(C=C1)COC(=O)CCO

InChI

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

InChIKey

RDRDBYYUPACJJT-UHFFFAOYSA-N

Compound name

benzyl 3-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 280
Patents: 180.07864 Da
Monoisotopic Mass: 1.2
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	138.4
[M+Na]+	203.06786	150.0
[M+NH4]+	198.11246	146.0
[M+K]+	219.04180	144.2
[M-H]-	179.07136	139.3
[M+Na-2H]-	201.05331	144.5
[M]+	180.07809	140.1
[M]-	180.07919	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe