CID 86055

1,3-dichlorobutan-2-one

Structural Information

Molecular Formula
C4H6Cl2O
SMILES
CC(C(=O)CCl)Cl
InChI
InChI=1S/C4H6Cl2O/c1-3(6)4(7)2-5/h3H,2H2,1H3
InChIKey
HAOIWZWGAUKVBO-UHFFFAOYSA-N
Compound name
1,3-dichlorobutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

139.97957 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.98685 122.2
[M+Na]+ 162.96879 134.3
[M+NH4]+ 158.01339 131.1
[M+K]+ 178.94273 128.5
[M-H]- 138.97229 121.6
[M+Na-2H]- 160.95424 126.8
[M]+ 139.97902 124.2
[M]- 139.98012 124.2
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