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

53
Patents

180.15141 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.15869 139.6
[M+Na]+ 203.14063 147.8
[M-H]- 179.14413 143.6
[M+NH4]+ 198.18523 160.9
[M+K]+ 219.11457 145.8
[M+H-H2O]+ 163.14867 134.8
[M+HCOO]- 225.14961 160.8
[M+CH3COO]- 239.16526 186.9
[M+Na-2H]- 201.12608 141.8
[M]+ 180.15086 140.1
[M]- 180.15196 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