CID 98378

7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

Structural Information

Molecular Formula
C7H6Cl2O
SMILES
C1C=CC2C1C(=O)C2(Cl)Cl
InChI
InChI=1S/C7H6Cl2O/c8-7(9)5-3-1-2-4(5)6(7)10/h1,3-5H,2H2
InChIKey
JBPBARAOHIDZPU-UHFFFAOYSA-N
Compound name
7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

175.97957 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.986846 123.4
[M+Na]+ 198.968788 134.6
[M-H]- 174.972294 128.0
[M+NH4]+ 194.013393 143.7
[M+K]+ 214.942728 131.8
[M+H-H2O]+ 158.976830 117.8
[M+HCOO]- 220.977771 137.2
[M+CH3COO]- 234.993421 180.6
[M+Na-2H]- 196.954236 129.8
[M]+ 175.97902142 134.6
[M]- 175.98011858 134.6
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