CID 111384

Diethyldimethylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C12H20O
SMILES
CCC1C(CC(=O)C(=C1CC)C)C
InChI
InChI=1S/C12H20O/c1-5-10-8(3)7-12(13)9(4)11(10)6-2/h8,10H,5-7H2,1-4H3
InChIKey
XTLADQIHXKMVGQ-UHFFFAOYSA-N
Compound name
3,4-diethyl-2,5-dimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

68
Patents

180.15141 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.158686 139.6
[M+Na]+ 203.140628 147.8
[M-H]- 179.144134 143.6
[M+NH4]+ 198.185233 160.9
[M+K]+ 219.114568 145.8
[M+H-H2O]+ 163.148670 134.8
[M+HCOO]- 225.149611 160.8
[M+CH3COO]- 239.165261 186.9
[M+Na-2H]- 201.126076 141.8
[M]+ 180.15086142 140.1
[M]- 180.15195858 140.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe