CID 69043713

4-[(3-chlorophenyl)methyl]cyclohexan-1-one

Structural Information

Molecular Formula
C13H15ClO
SMILES
C1CC(=O)CCC1CC2=CC(=CC=C2)Cl
InChI
InChI=1S/C13H15ClO/c14-12-3-1-2-11(9-12)8-10-4-6-13(15)7-5-10/h1-3,9-10H,4-8H2
InChIKey
LQURLQBUYODFSS-UHFFFAOYSA-N
Compound name
4-[(3-chlorophenyl)methyl]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

222.08115 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.08843 147.9
[M+Na]+ 245.07037 162.6
[M+NH4]+ 240.11497 158.1
[M+K]+ 261.04431 153.6
[M-H]- 221.07387 153.0
[M+Na-2H]- 243.05582 156.4
[M]+ 222.08060 151.8
[M]- 222.08170 151.8
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