CID 53425137

91157-97-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

137.96391 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.971186 120.5
[M+Na]+ 160.953128 129.9
[M-H]- 136.956634 120.7
[M+NH4]+ 155.997733 143.4
[M+K]+ 176.927068 126.4
[M+H-H2O]+ 120.961170 118.7
[M+HCOO]- 182.962111 134.1
[M+CH3COO]- 196.977761 171.3
[M+Na-2H]- 158.938576 125.2
[M]+ 137.96336142 122.3
[M]- 137.96445858 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