CID 98217

3-chlorobicyclo[2.2.1]heptan-2-one

Structural Information

Molecular Formula
C7H9ClO
SMILES
C1CC2CC1C(C2=O)Cl
InChI
InChI=1S/C7H9ClO/c8-6-4-1-2-5(3-4)7(6)9/h4-6H,1-3H2
InChIKey
PQRKEKMZLKKQOP-UHFFFAOYSA-N
Compound name
3-chlorobicyclo[2.2.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

144.0342 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.041476 130.8
[M+Na]+ 167.023418 140.5
[M-H]- 143.026924 133.9
[M+NH4]+ 162.068023 158.5
[M+K]+ 182.997358 137.0
[M+H-H2O]+ 127.031460 128.0
[M+HCOO]- 189.032401 148.4
[M+CH3COO]- 203.048051 172.9
[M+Na-2H]- 165.008866 134.2
[M]+ 144.03365142 131.0
[M]- 144.03474858 131.0
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