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

14
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 121.5
[M+Na]+ 162.96879 130.6
[M-H]- 138.97229 121.7
[M+NH4]+ 158.01339 144.4
[M+K]+ 178.94273 127.7
[M+H-H2O]+ 122.97683 119.6
[M+HCOO]- 184.97777 135.0
[M+CH3COO]- 198.99342 172.9
[M+Na-2H]- 160.95424 126.3
[M]+ 139.97902 124.1
[M]- 139.98012 124.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe