CID 443963

2-chloro-3-oxoadipate

Structural Information

Molecular Formula
C6H7ClO5
SMILES
C(CC(=O)O)C(=O)C(C(=O)O)Cl
InChI
InChI=1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)
InChIKey
YJYHEBUTQYISNJ-UHFFFAOYSA-N
Compound name
2-chloro-3-oxohexanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

193.9982 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.00548 135.8
[M+Na]+ 216.98742 143.5
[M+NH4]+ 212.03202 140.5
[M+K]+ 232.96136 142.1
[M-H]- 192.99092 131.1
[M+Na-2H]- 214.97287 135.9
[M]+ 193.99765 135.2
[M]- 193.99875 135.2
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

No patent data available for this compound.