CID 3017536

1,3,3-trichlorobutan-2-one

Structural Information

Molecular Formula
C4H5Cl3O
SMILES
CC(C(=O)CCl)(Cl)Cl
InChI
InChI=1S/C4H5Cl3O/c1-4(6,7)3(8)2-5/h2H2,1H3
InChIKey
QEDMPSNPCVGZLV-UHFFFAOYSA-N
Compound name
1,3,3-trichlorobutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.9406 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.947876 128.4
[M+Na]+ 196.929818 137.9
[M-H]- 172.933324 127.6
[M+NH4]+ 191.974423 149.8
[M+K]+ 212.903758 133.7
[M+H-H2O]+ 156.937860 127.3
[M+HCOO]- 218.938801 135.7
[M+CH3COO]- 232.954451 178.2
[M+Na-2H]- 194.915266 133.7
[M]+ 173.94005142 130.8
[M]- 173.94114858 130.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.