CID 198461

63905-22-6

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

C=CCC1=CC=CC=C1OCC(CO)O

InChI

InChI=1S/C12H16O3/c1-2-5-10-6-3-4-7-12(10)15-9-11(14)8-13/h2-4,6-7,11,13-14H,1,5,8-9H2

InChIKey

NRIXNDFJJSOBCR-UHFFFAOYSA-N

Compound name

3-(2-prop-2-enylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 15
Patents: 208.10994 Da
Monoisotopic Mass: 2.0
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]+	209.117216	147.0
[M+Na]+	231.099158	153.1
[M-H]-	207.102664	147.6
[M+NH4]+	226.143763	164.5
[M+K]+	247.073098	150.1
[M+H-H2O]+	191.107200	141.2
[M+HCOO]-	253.108141	167.5
[M+CH3COO]-	267.123791	182.3
[M+Na-2H]-	229.084606	150.7
[M]+	208.10939142	147.6
[M]-	208.11048858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe