CID 12522245

Ethyl 1-acetyl-4-oxocyclohexane-1-carboxylate

Structural Information

Molecular Formula
C11H16O4
SMILES
CCOC(=O)C1(CCC(=O)CC1)C(=O)C
InChI
InChI=1S/C11H16O4/c1-3-15-10(14)11(8(2)12)6-4-9(13)5-7-11/h3-7H2,1-2H3
InChIKey
CBUZTWMDYDHENI-UHFFFAOYSA-N
Compound name
ethyl 1-acetyl-4-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

164
Patents

212.10486 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.112136 145.2
[M+Na]+ 235.094078 150.8
[M-H]- 211.097584 148.2
[M+NH4]+ 230.138683 165.6
[M+K]+ 251.068018 150.7
[M+H-H2O]+ 195.102120 140.5
[M+HCOO]- 257.103061 164.2
[M+CH3COO]- 271.118711 185.8
[M+Na-2H]- 233.079526 147.8
[M]+ 212.10431142 144.7
[M]- 212.10540858 144.7
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