CID 139597221

Ns00057989

Structural Information

Molecular Formula
C12H18O3
SMILES
CCC1C(=C(CCC1=O)C(=O)OCC)C
InChI
InChI=1S/C12H18O3/c1-4-9-8(3)10(6-7-11(9)13)12(14)15-5-2/h9H,4-7H2,1-3H3
InChIKey
TWQIXIZGZKWTIL-UHFFFAOYSA-N
Compound name
ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.1256 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.132876 145.7
[M+Na]+ 233.114818 152.9
[M-H]- 209.118324 149.3
[M+NH4]+ 228.159423 165.1
[M+K]+ 249.088758 151.7
[M+H-H2O]+ 193.122860 140.3
[M+HCOO]- 255.123801 166.5
[M+CH3COO]- 269.139451 189.1
[M+Na-2H]- 231.100266 147.3
[M]+ 210.12505142 147.3
[M]- 210.12614858 147.3
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

No patent data available for this compound.