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: 30
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]+	211.132876	148.9
[M+Na]+	233.114818	153.7
[M-H]-	209.118324	149.0
[M+NH4]+	228.159423	166.1
[M+K]+	249.088758	151.3
[M+H-H2O]+	193.122860	142.7
[M+HCOO]-	255.123801	169.1
[M+CH3COO]-	269.139451	182.0
[M+Na-2H]-	231.100266	153.2
[M]+	210.12505142	149.8
[M]-	210.12614858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe