CID 71

2-oxoadipic acid

Structural Information

Molecular Formula
C6H8O5
SMILES
C(CC(=O)C(=O)O)CC(=O)O
InChI
InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
InChIKey
FGSBNBBHOZHUBO-UHFFFAOYSA-N
Compound name
2-oxohexanedioic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

72
References

1982
Patents

160.03717 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.04445 130.4
[M+Na]+ 183.02639 136.8
[M-H]- 159.02989 127.9
[M+NH4]+ 178.07099 149.3
[M+K]+ 199.00033 136.7
[M+H-H2O]+ 143.03443 125.9
[M+HCOO]- 205.03537 149.9
[M+CH3COO]- 219.05102 172.0
[M+Na-2H]- 181.01184 132.7
[M]+ 160.03662 131.0
[M]- 160.03772 131.0
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