CID 12230277

4-methyl-4-phenylcyclohexan-1-one

Structural Information

Molecular Formula
C13H16O
SMILES
CC1(CCC(=O)CC1)C2=CC=CC=C2
InChI
InChI=1S/C13H16O/c1-13(9-7-12(14)8-10-13)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKey
XPRFFLCYHYODMZ-UHFFFAOYSA-N
Compound name
4-methyl-4-phenylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

188.12012 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.12740 141.8
[M+Na]+ 211.10934 147.9
[M-H]- 187.11284 148.1
[M+NH4]+ 206.15394 163.1
[M+K]+ 227.08328 145.2
[M+H-H2O]+ 171.11738 135.5
[M+HCOO]- 233.11832 162.7
[M+CH3COO]- 247.13397 181.9
[M+Na-2H]- 209.09479 147.7
[M]+ 188.11957 137.6
[M]- 188.12067 137.6
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