CID 22283694

4,5-dioxoheptanoic acid

Structural Information

Molecular Formula
C7H10O4
SMILES
CCC(=O)C(=O)CCC(=O)O
InChI
InChI=1S/C7H10O4/c1-2-5(8)6(9)3-4-7(10)11/h2-4H2,1H3,(H,10,11)
InChIKey
NSDDJKDRMGIHKW-UHFFFAOYSA-N
Compound name
4,5-dioxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

158.0579 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.065176 131.5
[M+Na]+ 181.047118 138.1
[M-H]- 157.050624 130.5
[M+NH4]+ 176.091723 151.4
[M+K]+ 197.021058 138.1
[M+H-H2O]+ 141.055160 127.0
[M+HCOO]- 203.056101 152.1
[M+CH3COO]- 217.071751 175.4
[M+Na-2H]- 179.032566 134.0
[M]+ 158.05735142 133.1
[M]- 158.05844858 133.1
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