CID 73683

3,8-epoxy-6-oxabicyclo(3.2.1)octan-2-carboxylic acid, 4-chloro-7-oxo-

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

1
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

literature stripe

Patent stripe

patents stripe