CID 12383

629-36-7

Structural Information

Molecular Formula

C₆H₁₂Cl₂O

SMILES

C(COCCCCl)CCl

InChI

InChI=1S/C6H12Cl2O/c7-3-1-5-9-6-2-4-8/h1-6H2

InChIKey

SMANNJALMIGASX-UHFFFAOYSA-N

Compound name

1-chloro-3-(3-chloropropoxy)propane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 729
Patents: 170.02652 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]+	171.03380	132.7
[M+Na]+	193.01574	141.0
[M-H]-	169.01924	132.1
[M+NH4]+	188.06034	154.5
[M+K]+	208.98968	137.4
[M+H-H2O]+	153.02378	129.9
[M+HCOO]-	215.02472	147.0
[M+CH3COO]-	229.04037	178.1
[M+Na-2H]-	191.00119	138.6
[M]+	170.02597	137.8
[M]-	170.02707	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe