CID 101413677

5-(1-methylethyl)-2-(2-methylpropyl)-2-cyclohexen-1-one

Structural Information

Molecular Formula
C13H22O
SMILES
CC(C)CC1=CCC(CC1=O)C(C)C
InChI
InChI=1S/C13H22O/c1-9(2)7-12-6-5-11(10(3)4)8-13(12)14/h6,9-11H,5,7-8H2,1-4H3
InChIKey
RRVUWHZNUXPZBP-UHFFFAOYSA-N
Compound name
2-(2-methylpropyl)-5-propan-2-ylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

194.16707 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.17435 146.2
[M+Na]+ 217.15629 151.6
[M-H]- 193.15979 149.3
[M+NH4]+ 212.20089 166.1
[M+K]+ 233.13023 150.1
[M+H-H2O]+ 177.16433 140.8
[M+HCOO]- 239.16527 165.0
[M+CH3COO]- 253.18092 189.3
[M+Na-2H]- 215.14174 146.6
[M]+ 194.16652 145.0
[M]- 194.16762 145.0
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

No patent data available for this compound.