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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.01854 144.9
[M+Na]+ 265.00048 152.4
[M-H]- 241.00398 144.9
[M+NH4]+ 260.04508 163.7
[M+K]+ 280.97442 150.3
[M+H-H2O]+ 225.00852 142.3
[M+HCOO]- 287.00946 156.4
[M+CH3COO]- 301.02511 189.9
[M+Na-2H]- 262.98593 145.5
[M]+ 242.01071 151.7
[M]- 242.01181 151.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe