CID 224469

Nsc12944

Structural Information

Molecular Formula
C8H8Cl5NO2
SMILES
C1CCN(C(=O)C(C1)(Cl)Cl)C(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C8H8Cl5NO2/c9-7(10)3-1-2-4-14(5(7)15)6(16)8(11,12)13/h1-4H2
InChIKey
HFKKBPYRXQXTKB-UHFFFAOYSA-N
Compound name
3,3-dichloro-1-(2,2,2-trichloroacetyl)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.89978 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.90706 156.0
[M+Na]+ 347.88900 164.9
[M-H]- 323.89250 153.9
[M+NH4]+ 342.93360 170.2
[M+K]+ 363.86294 164.5
[M+H-H2O]+ 307.89704 150.7
[M+HCOO]- 369.89798 149.5
[M+CH3COO]- 383.91363 203.1
[M+Na-2H]- 345.87445 156.5
[M]+ 324.89923 149.7
[M]- 324.90033 149.7
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.