CID 15280888

178872-69-0

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

C1=CC=C(C=C1)COCCCOCCO

InChI

InChI=1S/C12H18O3/c13-7-10-14-8-4-9-15-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2

InChIKey

BSFGWMKHFPAUFE-UHFFFAOYSA-N

Compound name

2-(3-phenylmethoxypropoxy)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 210.1256 Da
Monoisotopic Mass: 1.1
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	147.8
[M+Na]+	233.11482	153.3
[M-H]-	209.11832	149.3
[M+NH4]+	228.15942	165.8
[M+K]+	249.08876	151.3
[M+H-H2O]+	193.12286	141.3
[M+HCOO]-	255.12380	170.5
[M+CH3COO]-	269.13945	183.8
[M+Na-2H]-	231.10027	153.9
[M]+	210.12505	151.2
[M]-	210.12615	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe