CID 93

3-oxohexanedioic acid

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

176
References

1571
Patents

160.03717 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.044446 130.4
[M+Na]+ 183.026388 136.8
[M-H]- 159.029894 127.9
[M+NH4]+ 178.070993 149.3
[M+K]+ 199.000328 136.7
[M+H-H2O]+ 143.034430 125.9
[M+HCOO]- 205.035371 149.9
[M+CH3COO]- 219.051021 172.0
[M+Na-2H]- 181.011836 132.7
[M]+ 160.03662142 131.0
[M]- 160.03771858 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