CID 160791

Methyltrichlorovinylketone

Structural Information

Molecular Formula
C4H3Cl3O
SMILES
CC(=O)C(=C(Cl)Cl)Cl
InChI
InChI=1S/C4H3Cl3O/c1-2(8)3(5)4(6)7/h1H3
InChIKey
YIQIQDJXRIRNTD-UHFFFAOYSA-N
Compound name
3,4,4-trichlorobut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

171.92494 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.93222 125.7
[M+Na]+ 194.91416 134.7
[M-H]- 170.91766 124.9
[M+NH4]+ 189.95876 147.0
[M+K]+ 210.88810 130.5
[M+H-H2O]+ 154.92220 124.7
[M+HCOO]- 216.92314 133.1
[M+CH3COO]- 230.93879 178.0
[M+Na-2H]- 192.89961 128.3
[M]+ 171.92439 126.9
[M]- 171.92549 126.9
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