CID 313701

Diethyl 2,4,6-trioxoheptanedioate

Structural Information

Molecular Formula
C11H14O7
SMILES
CCOC(=O)C(=O)CC(=O)CC(=O)C(=O)OCC
InChI
InChI=1S/C11H14O7/c1-3-17-10(15)8(13)5-7(12)6-9(14)11(16)18-4-2/h3-6H2,1-2H3
InChIKey
NANVJYXVUMMBIC-UHFFFAOYSA-N
Compound name
diethyl 2,4,6-trioxoheptanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

258.07394 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.08122 152.6
[M+Na]+ 281.06316 158.0
[M-H]- 257.06666 152.4
[M+NH4]+ 276.10776 168.8
[M+K]+ 297.03710 159.4
[M+H-H2O]+ 241.07120 147.0
[M+HCOO]- 303.07214 172.6
[M+CH3COO]- 317.08779 195.0
[M+Na-2H]- 279.04861 151.6
[M]+ 258.07339 159.2
[M]- 258.07449 159.2
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