CID 79566

5459-04-1

Structural Information

Molecular Formula
C10H14O6
SMILES
CC(=O)CC(=O)OCCOC(=O)CC(=O)C
InChI
InChI=1S/C10H14O6/c1-7(11)5-9(13)15-3-4-16-10(14)6-8(2)12/h3-6H2,1-2H3
InChIKey
SJCUPJATWUWGAV-UHFFFAOYSA-N
Compound name
2-(3-oxobutanoyloxy)ethyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

275
Patents

230.07904 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.08632 148.0
[M+Na]+ 253.06826 153.8
[M-H]- 229.07176 147.9
[M+NH4]+ 248.11286 165.6
[M+K]+ 269.04220 155.0
[M+H-H2O]+ 213.07630 142.6
[M+HCOO]- 275.07724 168.8
[M+CH3COO]- 289.09289 189.8
[M+Na-2H]- 251.05371 148.5
[M]+ 230.07849 154.1
[M]- 230.07959 154.1
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.