CID 9543111

2,4-dichloro-3-oxoadipate

Structural Information

Molecular Formula
C6H6Cl2O5
SMILES
C(C(C(=O)C(C(=O)O)Cl)Cl)C(=O)O
InChI
InChI=1S/C6H6Cl2O5/c7-2(1-3(9)10)5(11)4(8)6(12)13/h2,4H,1H2,(H,9,10)(H,12,13)
InChIKey
PWUASGXACKVWSY-UHFFFAOYSA-N
Compound name
2,4-dichloro-3-oxohexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

227.95923 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.96651 135.5
[M+Na]+ 250.94845 142.8
[M-H]- 226.95195 133.3
[M+NH4]+ 245.99305 153.2
[M+K]+ 266.92239 140.0
[M+H-H2O]+ 210.95649 134.0
[M+HCOO]- 272.95743 144.4
[M+CH3COO]- 286.97308 182.6
[M+Na-2H]- 248.93390 135.3
[M]+ 227.95868 138.2
[M]- 227.95978 138.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.