CID 116421

Brn 3130762

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

C1=CC=C(C(=C1)CO)OC(CO)CO

InChI

InChI=1S/C10H14O4/c11-5-8-3-1-2-4-10(8)14-9(6-12)7-13/h1-4,9,11-13H,5-7H2

InChIKey

SAHYAPOPAQCWDM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 198.0892 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]+	199.096476	142.5
[M+Na]+	221.078418	148.6
[M-H]-	197.081924	142.0
[M+NH4]+	216.123023	159.7
[M+K]+	237.052358	146.4
[M+H-H2O]+	181.086460	136.9
[M+HCOO]-	243.087401	162.1
[M+CH3COO]-	257.103051	176.8
[M+Na-2H]-	219.063866	146.7
[M]+	198.08865142	142.6
[M]-	198.08974858	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.