CID 3048390

3-(2-allyl-6-chlorophenoxy)-1,2-propanediol

Structural Information

Molecular Formula

C₁₂H₁₅ClO₃

SMILES

C=CCC1=C(C(=CC=C1)Cl)OCC(CO)O

InChI

InChI=1S/C12H15ClO3/c1-2-4-9-5-3-6-11(13)12(9)16-8-10(15)7-14/h2-3,5-6,10,14-15H,1,4,7-8H2

InChIKey

RBMARMBAZFJJRX-UHFFFAOYSA-N

Compound name

3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.07097 Da
Monoisotopic Mass: 2.3
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]+	243.078246	151.5
[M+Na]+	265.060188	159.3
[M-H]-	241.063694	152.4
[M+NH4]+	260.104793	168.8
[M+K]+	281.034128	154.4
[M+H-H2O]+	225.068230	146.9
[M+HCOO]-	287.069171	167.4
[M+CH3COO]-	301.084821	187.4
[M+Na-2H]-	263.045636	154.1
[M]+	242.07042142	154.5
[M]-	242.07151858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.