CID 45080775

54147-46-5

Structural Information

Molecular Formula
C9H15ClO
SMILES
C1CCCC(CC1)C(=O)CCl
InChI
InChI=1S/C9H15ClO/c10-7-9(11)8-5-3-1-2-4-6-8/h8H,1-7H2
InChIKey
XKUSPIWAGLYBNJ-UHFFFAOYSA-N
Compound name
2-chloro-1-cycloheptylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.08115 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.08843 132.0
[M+Na]+ 197.07037 135.9
[M-H]- 173.07387 135.3
[M+NH4]+ 192.11497 151.4
[M+K]+ 213.04431 137.4
[M+H-H2O]+ 157.07841 127.6
[M+HCOO]- 219.07935 146.8
[M+CH3COO]- 233.09500 180.4
[M+Na-2H]- 195.05582 135.6
[M]+ 174.08060 126.5
[M]- 174.08170 126.5
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.