CID 12224727

4,4-dichlorobut-3-en-2-one

Structural Information

Molecular Formula
C4H4Cl2O
SMILES
CC(=O)C=C(Cl)Cl
InChI
InChI=1S/C4H4Cl2O/c1-3(7)2-4(5)6/h2H,1H3
InChIKey
NXDUHPYJFYSBCT-UHFFFAOYSA-N
Compound name
4,4-dichlorobut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

211
Patents

137.96391 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.97119 120.5
[M+Na]+ 160.95313 129.9
[M-H]- 136.95663 120.7
[M+NH4]+ 155.99773 143.4
[M+K]+ 176.92707 126.4
[M+H-H2O]+ 120.96117 118.7
[M+HCOO]- 182.96211 134.1
[M+CH3COO]- 196.97776 171.3
[M+Na-2H]- 158.93858 125.2
[M]+ 137.96336 122.3
[M]- 137.96446 122.3
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