CID 13089916

1,1-dichlorospiro[3.3]heptan-2-one

Structural Information

Molecular Formula
C7H8Cl2O
SMILES
C1CC2(C1)CC(=O)C2(Cl)Cl
InChI
InChI=1S/C7H8Cl2O/c8-7(9)5(10)4-6(7)2-1-3-6/h1-4H2
InChIKey
ZHEGZTCKKDJSHF-UHFFFAOYSA-N
Compound name
3,3-dichlorospiro[3.3]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

177.99522 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.00250 114.0
[M+Na]+ 200.98444 123.0
[M-H]- 176.98794 119.5
[M+NH4]+ 196.02904 126.6
[M+K]+ 216.95838 123.2
[M+H-H2O]+ 160.99248 106.0
[M+HCOO]- 222.99342 125.7
[M+CH3COO]- 237.00907 189.9
[M+Na-2H]- 198.96989 122.1
[M]+ 177.99467 131.2
[M]- 177.99577 131.2
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