CID 80592

Diethyl 4-oxoheptanedioate

Structural Information

Molecular Formula
C11H18O5
SMILES
CCOC(=O)CCC(=O)CCC(=O)OCC
InChI
InChI=1S/C11H18O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h3-8H2,1-2H3
InChIKey
ZGBUXZJMZBBISR-UHFFFAOYSA-N
Compound name
diethyl 4-oxoheptanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

182
Patents

230.11542 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.12270 152.3
[M+Na]+ 253.10464 157.7
[M-H]- 229.10814 152.0
[M+NH4]+ 248.14924 170.2
[M+K]+ 269.07858 158.2
[M+H-H2O]+ 213.11268 146.7
[M+HCOO]- 275.11362 173.4
[M+CH3COO]- 289.12927 190.7
[M+Na-2H]- 251.09009 153.3
[M]+ 230.11487 158.7
[M]- 230.11597 158.7
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