CID 57625961

2361118-95-6

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

C1=CC=C(C=C1)COCCCCOCCO

InChI

InChI=1S/C13H20O3/c14-8-11-15-9-4-5-10-16-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2

InChIKey

URKDALPBEKHWMW-UHFFFAOYSA-N

Compound name

2-(4-phenylmethoxybutoxy)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 224.14125 Da
Monoisotopic Mass: 1.5
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]+	225.14853	152.4
[M+Na]+	247.13047	157.5
[M-H]-	223.13397	153.7
[M+NH4]+	242.17507	169.8
[M+K]+	263.10441	155.2
[M+H-H2O]+	207.13851	145.6
[M+HCOO]-	269.13945	174.8
[M+CH3COO]-	283.15510	186.8
[M+Na-2H]-	245.11592	157.9
[M]+	224.14070	156.2
[M]-	224.14180	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe