CID 85868

2-(3-methoxyphenyl)cyclohexanone

Structural Information

Molecular Formula
C13H16O2
SMILES
COC1=CC=CC(=C1)C2CCCCC2=O
InChI
InChI=1S/C13H16O2/c1-15-11-6-4-5-10(9-11)12-7-2-3-8-13(12)14/h4-6,9,12H,2-3,7-8H2,1H3
InChIKey
KACQSVYTBQDRGP-UHFFFAOYSA-N
Compound name
2-(3-methoxyphenyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

204.11504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.122316 144.4
[M+Na]+ 227.104258 150.5
[M-H]- 203.107764 150.7
[M+NH4]+ 222.148863 163.3
[M+K]+ 243.078198 148.0
[M+H-H2O]+ 187.112300 137.5
[M+HCOO]- 249.113241 165.5
[M+CH3COO]- 263.128891 185.5
[M+Na-2H]- 225.089706 148.7
[M]+ 204.11449142 141.8
[M]- 204.11558858 141.8
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