CID 11412426

69711-44-0

Structural Information

Molecular Formula
C4H4Cl2O
SMILES
C(C(=O)/C=C/Cl)Cl
InChI
InChI=1S/C4H4Cl2O/c5-2-1-4(7)3-6/h1-2H,3H2/b2-1+
InChIKey
HFDIJTIPFVXOED-OWOJBTEDSA-N
Compound name
(E)-1,4-dichlorobut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

137.96391 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.97119 121.0
[M+Na]+ 160.95313 130.6
[M-H]- 136.95663 121.0
[M+NH4]+ 155.99773 143.9
[M+K]+ 176.92707 126.7
[M+H-H2O]+ 120.96117 119.0
[M+HCOO]- 182.96211 135.5
[M+CH3COO]- 196.97776 170.4
[M+Na-2H]- 158.93858 126.9
[M]+ 137.96336 123.4
[M]- 137.96446 123.4
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