CID 53672759

1-chloro-3-cyclohexylpropan-2-one

Structural Information

Molecular Formula
C9H15ClO
SMILES
C1CCC(CC1)CC(=O)CCl
InChI
InChI=1S/C9H15ClO/c10-7-9(11)6-8-4-2-1-3-5-8/h8H,1-7H2
InChIKey
BBAFQOXCBXIWDE-UHFFFAOYSA-N
Compound name
1-chloro-3-cyclohexylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 138.1
[M+Na]+ 197.07037 143.2
[M-H]- 173.07387 140.5
[M+NH4]+ 192.11497 158.8
[M+K]+ 213.04431 140.3
[M+H-H2O]+ 157.07841 133.4
[M+HCOO]- 219.07935 153.2
[M+CH3COO]- 233.09500 178.3
[M+Na-2H]- 195.05582 141.6
[M]+ 174.08060 135.7
[M]- 174.08170 135.7
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

patents stripe