CID 12720682

6,6-dichlorohex-5-en-2-one

Structural Information

Molecular Formula
C6H8Cl2O
SMILES
CC(=O)CCC=C(Cl)Cl
InChI
InChI=1S/C6H8Cl2O/c1-5(9)3-2-4-6(7)8/h4H,2-3H2,1H3
InChIKey
KKWKHIIUKBXNEU-UHFFFAOYSA-N
Compound name
6,6-dichlorohex-5-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.99522 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.00250 129.9
[M+Na]+ 188.98444 138.5
[M-H]- 164.98794 129.8
[M+NH4]+ 184.02904 151.8
[M+K]+ 204.95838 134.5
[M+H-H2O]+ 148.99248 127.7
[M+HCOO]- 210.99342 142.9
[M+CH3COO]- 225.00907 177.2
[M+Na-2H]- 186.96989 133.6
[M]+ 165.99467 132.5
[M]- 165.99577 132.5
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

No patent data available for this compound.