CID 58997709

52466-50-9

Structural Information

Molecular Formula
C11H16O4
SMILES
CCOC1=CC(=O)C(CC1)C(=O)OCC
InChI
InChI=1S/C11H16O4/c1-3-14-8-5-6-9(10(12)7-8)11(13)15-4-2/h7,9H,3-6H2,1-2H3
InChIKey
DQZJBCFOPNAVTB-UHFFFAOYSA-N
Compound name
ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

212.10486 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.11214 145.0
[M+Na]+ 235.09408 151.6
[M-H]- 211.09758 148.4
[M+NH4]+ 230.13868 163.9
[M+K]+ 251.06802 151.1
[M+H-H2O]+ 195.10212 139.2
[M+HCOO]- 257.10306 166.4
[M+CH3COO]- 271.11871 187.0
[M+Na-2H]- 233.07953 147.8
[M]+ 212.10431 147.3
[M]- 212.10541 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

patents stripe