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 133.5
[M+Na]+ 216.98742 140.5
[M-H]- 192.99092 131.3
[M+NH4]+ 212.03202 152.0
[M+K]+ 232.96136 138.8
[M+H-H2O]+ 176.99546 130.5
[M+HCOO]- 238.99640 147.9
[M+CH3COO]- 253.01205 176.8
[M+Na-2H]- 214.97287 134.6
[M]+ 193.99765 135.5
[M]- 193.99875 135.5
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.