CID 113938

3-(2-chloro-6-propylphenoxy)propane-1,2-diol

Structural Information

Molecular Formula

C₁₂H₁₇ClO₃

SMILES

CCCC1=C(C(=CC=C1)Cl)OCC(CO)O

InChI

InChI=1S/C12H17ClO3/c1-2-4-9-5-3-6-11(13)12(9)16-8-10(15)7-14/h3,5-6,10,14-15H,2,4,7-8H2,1H3

InChIKey

WBEXQMNCOCWOMJ-UHFFFAOYSA-N

Compound name

3-(2-chloro-6-propylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.08662 Da
Monoisotopic Mass: 2.6
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	152.7
[M+Na]+	267.075838	160.2
[M-H]-	243.079344	153.6
[M+NH4]+	262.120443	170.1
[M+K]+	283.049778	155.9
[M+H-H2O]+	227.083880	148.0
[M+HCOO]-	289.084821	168.5
[M+CH3COO]-	303.100471	188.2
[M+Na-2H]-	265.061286	155.3
[M]+	244.08607142	156.5
[M]-	244.08716858	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.