CID 86149646

1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one

Structural Information

Molecular Formula
C6H7Cl3O3
SMILES
COC(=CC(=O)C(Cl)(Cl)Cl)OC
InChI
InChI=1S/C6H7Cl3O3/c1-11-5(12-2)3-4(10)6(7,8)9/h3H,1-2H3
InChIKey
HRUMOQOQPDHZRJ-UHFFFAOYSA-N
Compound name
1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.94608 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.953356 139.9
[M+Na]+ 254.935298 148.9
[M-H]- 230.938804 139.3
[M+NH4]+ 249.979903 159.2
[M+K]+ 270.909238 145.1
[M+H-H2O]+ 214.943340 138.6
[M+HCOO]- 276.944281 146.7
[M+CH3COO]- 290.959931 186.2
[M+Na-2H]- 252.920746 143.5
[M]+ 231.94553142 144.8
[M]- 231.94662858 144.8
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

No patent data available for this compound.