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

217
Patents

212.10486 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.11214 145.2
[M+Na]+ 235.09408 150.8
[M-H]- 211.09758 148.2
[M+NH4]+ 230.13868 165.6
[M+K]+ 251.06802 150.7
[M+H-H2O]+ 195.10212 140.5
[M+HCOO]- 257.10306 164.2
[M+CH3COO]- 271.11871 185.8
[M+Na-2H]- 233.07953 147.8
[M]+ 212.10431 144.7
[M]- 212.10541 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