CID 203278

Hc 1538

Structural Information

Molecular Formula

C₁₂H₁₇ClO₃

SMILES

CC1=CC=C(C=C1)OCC(CO)(CO)CCl

InChI

InChI=1S/C12H17ClO3/c1-10-2-4-11(5-3-10)16-9-12(6-13,7-14)8-15/h2-5,14-15H,6-9H2,1H3

InChIKey

JCJCAYZHYUTZGO-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-2-[(4-methylphenoxy)methyl]propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.08662 Da
Monoisotopic Mass: 1.6
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]+	245.093896	153.6
[M+Na]+	267.075838	160.9
[M-H]-	243.079344	154.3
[M+NH4]+	262.120443	170.8
[M+K]+	283.049778	156.5
[M+H-H2O]+	227.083880	149.1
[M+HCOO]-	289.084821	168.7
[M+CH3COO]-	303.100471	186.5
[M+Na-2H]-	265.061286	158.9
[M]+	244.08607142	157.1
[M]-	244.08716858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.