CID 9967963

6079-98-7

Structural Information

Molecular Formula
C15H20O9
SMILES
CC(=O)CC(=O)OCC(COC(=O)CC(=O)C)OC(=O)CC(=O)C
InChI
InChI=1S/C15H20O9/c1-9(16)4-13(19)22-7-12(24-15(21)6-11(3)18)8-23-14(20)5-10(2)17/h12H,4-8H2,1-3H3
InChIKey
BCFBCLJFXYLWCI-UHFFFAOYSA-N
Compound name
2,3-bis(3-oxobutanoyloxy)propyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

536
Patents

344.11072 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.11800 184.4
[M+Na]+ 367.09994 195.6
[M-H]- 343.10344 189.9
[M+NH4]+ 362.14454 199.8
[M+K]+ 383.07388 188.9
[M+H-H2O]+ 327.10798 166.1
[M+HCOO]- 389.10892 190.1
[M+CH3COO]- 403.12457 211.5
[M+Na-2H]- 365.08539 167.5
[M]+ 344.11017 187.2
[M]- 344.11127 187.2
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

patents stripe