CID 14549255

4-(4-methylphenyl)cyclohexanone

Structural Information

Molecular Formula
C13H16O
SMILES
CC1=CC=C(C=C1)C2CCC(=O)CC2
InChI
InChI=1S/C13H16O/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12/h2-5,12H,6-9H2,1H3
InChIKey
XDHMORMQXOUOHT-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

90
Patents

188.12012 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.12740 141.0
[M+Na]+ 211.10934 147.1
[M-H]- 187.11284 147.3
[M+NH4]+ 206.15394 160.6
[M+K]+ 227.08328 144.1
[M+H-H2O]+ 171.11738 134.4
[M+HCOO]- 233.11832 161.9
[M+CH3COO]- 247.13397 183.5
[M+Na-2H]- 209.09479 145.3
[M]+ 188.11957 136.9
[M]- 188.12067 136.9
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