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]+ 232.95336 139.9
[M+Na]+ 254.93530 148.9
[M-H]- 230.93880 139.3
[M+NH4]+ 249.97990 159.2
[M+K]+ 270.90924 145.1
[M+H-H2O]+ 214.94334 138.6
[M+HCOO]- 276.94428 146.7
[M+CH3COO]- 290.95993 186.2
[M+Na-2H]- 252.92075 143.5
[M]+ 231.94553 144.8
[M]- 231.94663 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.