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]+ 195.174346 146.2
[M+Na]+ 217.156288 151.6
[M-H]- 193.159794 149.3
[M+NH4]+ 212.200893 166.1
[M+K]+ 233.130228 150.1
[M+H-H2O]+ 177.164330 140.8
[M+HCOO]- 239.165271 165.0
[M+CH3COO]- 253.180921 189.3
[M+Na-2H]- 215.141736 146.6
[M]+ 194.16652142 145.0
[M]- 194.16761858 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.