CID 118217

2,3-butanediol, 1,4-dichloro-, diacetate

Structural Information

Molecular Formula

C₈H₁₂Cl₂O₄

SMILES

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

InChI

InChI=1S/C8H12Cl2O4/c1-5(11)13-7(3-9)8(4-10)14-6(2)12/h7-8H,3-4H2,1-2H3

InChIKey

VUSDDVVGSXTTKL-UHFFFAOYSA-N

Compound name

(3-acetyloxy-1,4-dichlorobutan-2-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.01126 Da
Monoisotopic Mass: 1.3
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]+	243.01854	146.4
[M+Na]+	265.00048	155.8
[M+NH4]+	260.04508	152.5
[M+K]+	280.97442	152.2
[M-H]-	241.00398	143.5
[M+Na-2H]-	262.98593	147.9
[M]+	242.01071	147.1
[M]-	242.01181	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe