CID 58713625

3-(benzyloxy)pentane-1,5-diol

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

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

InChI

InChI=1S/C12H18O3/c13-8-6-12(7-9-14)15-10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2

InChIKey

UBXWZNLNPHUGMF-UHFFFAOYSA-N

Compound name

3-phenylmethoxypentane-1,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 210.1256 Da
Monoisotopic Mass: 1.0
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]+	211.13288	148.5
[M+Na]+	233.11482	159.0
[M+NH4]+	228.15942	155.7
[M+K]+	249.08876	153.2
[M-H]-	209.11832	149.0
[M+Na-2H]-	231.10027	153.5
[M]+	210.12505	149.9
[M]-	210.12615	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe