CID 86558

5-ethyl-2,3,4,5-tetramethylcyclohexen-1-one

Structural Information

Molecular Formula
C12H20O
SMILES
CCC1(CC(=O)C(=C(C1C)C)C)C
InChI
InChI=1S/C12H20O/c1-6-12(5)7-11(13)9(3)8(2)10(12)4/h10H,6-7H2,1-5H3
InChIKey
WVMYETLAAOQTLM-UHFFFAOYSA-N
Compound name
5-ethyl-2,3,4,5-tetramethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

39
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 137.1
[M+Na]+ 203.14063 146.2
[M-H]- 179.14413 141.5
[M+NH4]+ 198.18523 160.4
[M+K]+ 219.11457 144.5
[M+H-H2O]+ 163.14867 133.3
[M+HCOO]- 225.14961 158.3
[M+CH3COO]- 239.16526 186.5
[M+Na-2H]- 201.12608 140.7
[M]+ 180.15086 138.0
[M]- 180.15196 138.0
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