CID 146903

Alpha-ketosuberate

Structural Information

Molecular Formula
C8H12O5
SMILES
C(CCC(=O)C(=O)O)CCC(=O)O
InChI
InChI=1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)
InChIKey
HAGOOZVJLSSXGZ-UHFFFAOYSA-N
Compound name
2-oxooctanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

82
Patents

188.06847 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.07575 139.7
[M+Na]+ 211.05769 145.2
[M-H]- 187.06119 136.9
[M+NH4]+ 206.10229 157.5
[M+K]+ 227.03163 144.7
[M+H-H2O]+ 171.06573 134.8
[M+HCOO]- 233.06667 158.6
[M+CH3COO]- 247.08232 178.0
[M+Na-2H]- 209.04314 141.0
[M]+ 188.06792 141.1
[M]- 188.06902 141.1
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