CID 371783

Nsc646227

Structural Information

Molecular Formula
C14H22O5
SMILES
CCOC(=O)CCC1(CCCCC1=O)C(=O)OCC
InChI
InChI=1S/C14H22O5/c1-3-18-12(16)8-10-14(13(17)19-4-2)9-6-5-7-11(14)15/h3-10H2,1-2H3
InChIKey
MOARFWIGPLNCFT-UHFFFAOYSA-N
Compound name
ethyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.14673 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.15401 161.8
[M+Na]+ 293.13595 166.1
[M-H]- 269.13945 164.2
[M+NH4]+ 288.18055 179.8
[M+K]+ 309.10989 165.8
[M+H-H2O]+ 253.14399 156.4
[M+HCOO]- 315.14493 180.0
[M+CH3COO]- 329.16058 196.2
[M+Na-2H]- 291.12140 162.9
[M]+ 270.14618 163.8
[M]- 270.14728 163.8
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.