CID 112007

1,1-diacetoxy-2,3-dichloropropane

Structural Information

Molecular Formula

C₇H₁₀Cl₂O₄

SMILES

CC(=O)OC(C(CCl)Cl)OC(=O)C

InChI

InChI=1S/C7H10Cl2O4/c1-4(10)12-7(6(9)3-8)13-5(2)11/h6-7H,3H2,1-2H3

InChIKey

MYDZFJITMAYGKQ-UHFFFAOYSA-N

Compound name

(1-acetyloxy-2,3-dichloropropyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 227.99562 Da
Monoisotopic Mass: 1.4
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]+	229.002896	140.1
[M+Na]+	250.984838	148.0
[M-H]-	226.988344	140.3
[M+NH4]+	246.029443	159.5
[M+K]+	266.958778	146.2
[M+H-H2O]+	210.992880	137.7
[M+HCOO]-	272.993821	152.0
[M+CH3COO]-	287.009471	187.0
[M+Na-2H]-	248.970286	141.3
[M]+	227.99507142	146.5
[M]-	227.99616858	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe