CID 78871

5197-62-6

Structural Information

Molecular Formula

C₆H₁₃ClO₃

SMILES

C(COCCOCCCl)O

InChI

InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2

InChIKey

KECMLGZOQMJIBM-UHFFFAOYSA-N

Compound name

2-[2-(2-chloroethoxy)ethoxy]ethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1609
Patents: 168.05533 Da
Monoisotopic Mass: -0.3
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]+	169.062606	132.9
[M+Na]+	191.044548	140.4
[M-H]-	167.048054	131.5
[M+NH4]+	186.089153	153.7
[M+K]+	207.018488	138.5
[M+H-H2O]+	151.052590	129.2
[M+HCOO]-	213.053531	151.4
[M+CH3COO]-	227.069181	174.3
[M+Na-2H]-	189.029996	139.1
[M]+	168.05478142	138.4
[M]-	168.05587858	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe