CID 116422

64049-35-0

Structural Information

Molecular Formula

C₁₁H₁₆O₄

SMILES

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

InChI

InChI=1S/C11H16O4/c12-6-11(7-13,8-14)9-15-10-4-2-1-3-5-10/h1-5,12-14H,6-9H2

InChIKey

PSIRMGCYQXQWBH-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-2-(phenoxymethyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 212.10486 Da
Monoisotopic Mass: 0.2
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]+	213.11214	147.4
[M+Na]+	235.09408	152.8
[M-H]-	211.09758	146.5
[M+NH4]+	230.13868	163.8
[M+K]+	251.06802	150.2
[M+H-H2O]+	195.10212	141.9
[M+HCOO]-	257.10306	166.0
[M+CH3COO]-	271.11871	178.1
[M+Na-2H]-	233.07953	153.8
[M]+	212.10431	147.6
[M]-	212.10541	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe