CID 198461

3-(2-allylphenoxy)propane-1,2-diol

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

1
Annotation Hits: 0
References: 10
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]+	209.11722	147.0
[M+Na]+	231.09916	153.1
[M-H]-	207.10266	147.6
[M+NH4]+	226.14376	164.5
[M+K]+	247.07310	150.1
[M+H-H2O]+	191.10720	141.2
[M+HCOO]-	253.10814	167.5
[M+CH3COO]-	267.12379	182.3
[M+Na-2H]-	229.08461	150.7
[M]+	208.10939	147.6
[M]-	208.11049	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe