CID 85563

1,4-dichlorobutan-2-one

Structural Information

Molecular Formula
C4H6Cl2O
SMILES
C(CCl)C(=O)CCl
InChI
InChI=1S/C4H6Cl2O/c5-2-1-4(7)3-6/h1-3H2
InChIKey
UDNZDMGFDFBONM-UHFFFAOYSA-N
Compound name
1,4-dichlorobutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

139.97957 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.98685 122.0
[M+Na]+ 162.96879 131.2
[M-H]- 138.97229 122.0
[M+NH4]+ 158.01339 144.9
[M+K]+ 178.94273 128.0
[M+H-H2O]+ 122.97683 119.9
[M+HCOO]- 184.97777 136.3
[M+CH3COO]- 198.99342 172.0
[M+Na-2H]- 160.95424 127.9
[M]+ 139.97902 125.2
[M]- 139.98012 125.2
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