CID 371774

Nsc646218

Structural Information

Molecular Formula
C15H24O5
SMILES
CCOC(=O)CC(C)C1(CCCCC1=O)C(=O)OCC
InChI
InChI=1S/C15H24O5/c1-4-19-13(17)10-11(3)15(14(18)20-5-2)9-7-6-8-12(15)16/h11H,4-10H2,1-3H3
InChIKey
TVYDXDDWHLWEDY-UHFFFAOYSA-N
Compound name
ethyl 1-(4-ethoxy-4-oxobutan-2-yl)-2-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.16238 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.16966 166.0
[M+Na]+ 307.15160 169.7
[M-H]- 283.15510 168.3
[M+NH4]+ 302.19620 183.4
[M+K]+ 323.12554 169.8
[M+H-H2O]+ 267.15964 160.7
[M+HCOO]- 329.16058 183.0
[M+CH3COO]- 343.17623 200.1
[M+Na-2H]- 305.13705 165.5
[M]+ 284.16183 167.8
[M]- 284.16293 167.8
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.