CID 73683

4-hydroxy-5-chloro-3,6-endoxo-hexahydrophthalic acid lactone

Structural Information

Molecular Formula
C8H7ClO5
SMILES
C12C(C3C(C(C1O3)OC2=O)Cl)C(=O)O
InChI
InChI=1S/C8H7ClO5/c9-3-4-1(7(10)11)2-5(13-4)6(3)14-8(2)12/h1-6H,(H,10,11)
InChIKey
SIIMPOCAYCQRBK-UHFFFAOYSA-N
Compound name
2-chloro-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

217.9982 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.00548 137.2
[M+Na]+ 240.98742 145.2
[M+NH4]+ 236.03202 145.2
[M+K]+ 256.96136 148.3
[M-H]- 216.99092 137.2
[M+Na-2H]- 238.97287 133.6
[M]+ 217.99765 138.2
[M]- 217.99875 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

patents stripe