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

14
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 143.7
[M+Na]+ 240.98742 153.9
[M-H]- 216.99092 147.6
[M+NH4]+ 236.03202 168.0
[M+K]+ 256.96136 152.7
[M+H-H2O]+ 200.99546 143.8
[M+HCOO]- 262.99640 156.6
[M+CH3COO]- 277.01205 184.5
[M+Na-2H]- 238.97287 145.9
[M]+ 217.99765 149.1
[M]- 217.99875 149.1
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