CID 13186849

62572-90-1

Structural Information

Molecular Formula

C₁₂H₁₈O₄

SMILES

COCCC1=CC=C(C=C1)OCC(CO)O

InChI

InChI=1S/C12H18O4/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,13-14H,6-9H2,1H3

InChIKey

MELFVOGWPJFQBB-UHFFFAOYSA-N

Compound name

3-[4-(2-methoxyethyl)phenoxy]propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 21
Patents: 226.12051 Da
Monoisotopic Mass: 0.8
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]+	227.12779	151.0
[M+Na]+	249.10973	161.4
[M+NH4]+	244.15433	157.6
[M+K]+	265.08367	156.4
[M-H]-	225.11323	151.1
[M+Na-2H]-	247.09518	155.4
[M]+	226.11996	152.3
[M]-	226.12106	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe