CID 2776071

1,1-diethyl 4-oxocyclohexane-1,1-dicarboxylate

Structural Information

Molecular Formula
C12H18O5
SMILES
CCOC(=O)C1(CCC(=O)CC1)C(=O)OCC
InChI
InChI=1S/C12H18O5/c1-3-16-10(14)12(11(15)17-4-2)7-5-9(13)6-8-12/h3-8H2,1-2H3
InChIKey
GDAVCKWOYPPSEU-UHFFFAOYSA-N
Compound name
diethyl 4-oxocyclohexane-1,1-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

163
Patents

242.11542 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.122696 152.6
[M+Na]+ 265.104638 157.8
[M-H]- 241.108144 155.5
[M+NH4]+ 260.149243 171.9
[M+K]+ 281.078578 158.1
[M+H-H2O]+ 225.112680 147.6
[M+HCOO]- 287.113621 171.6
[M+CH3COO]- 301.129271 190.2
[M+Na-2H]- 263.090086 154.9
[M]+ 242.11487142 154.0
[M]- 242.11596858 154.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe