CID 1698

4,7-dioxosebacic acid

Structural Information

Molecular Formula
C10H14O6
SMILES
C(CC(=O)CCC(=O)O)C(=O)CCC(=O)O
InChI
InChI=1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16)
InChIKey
DUAWJQCMZICMIK-UHFFFAOYSA-N
Compound name
4,7-dioxodecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

58
Patents

230.07904 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.08632 149.4
[M+Na]+ 253.06826 154.1
[M-H]- 229.07176 146.3
[M+NH4]+ 248.11286 165.3
[M+K]+ 269.04220 153.5
[M+H-H2O]+ 213.07630 144.2
[M+HCOO]- 275.07724 167.1
[M+CH3COO]- 289.09289 186.2
[M+Na-2H]- 251.05371 148.7
[M]+ 230.07849 151.7
[M]- 230.07959 151.7
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