CID 231080

108840-40-0

Structural Information

Molecular Formula

C₁₆H₁₈O₄

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)OCC(CO)O

InChI

InChI=1S/C16H18O4/c17-10-14(18)12-20-16-8-6-15(7-9-16)19-11-13-4-2-1-3-5-13/h1-9,14,17-18H,10-12H2

InChIKey

CLZPEXPWVLNWBT-UHFFFAOYSA-N

Compound name

3-(4-phenylmethoxyphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 274.1205 Da
Monoisotopic Mass: 2.1
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]+	275.127776	162.6
[M+Na]+	297.109718	167.7
[M-H]-	273.113224	166.1
[M+NH4]+	292.154323	176.8
[M+K]+	313.083658	164.4
[M+H-H2O]+	257.117760	154.8
[M+HCOO]-	319.118701	183.1
[M+CH3COO]-	333.134351	193.1
[M+Na-2H]-	295.095166	166.7
[M]+	274.11995142	164.1
[M]-	274.12104858	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe