CID 339496

1-hydroxy-1,2-benziodoxol-3(1h)-one 1-oxide

Structural Information

Molecular Formula
C7H5IO4
SMILES
C1=CC=C2C(=C1)C(=O)OI2(=O)O
InChI
InChI=1S/C7H5IO4/c9-7-5-3-1-2-4-6(5)8(10,11)12-7/h1-4H,(H,10,11)
InChIKey
CQMJEZQEVXQEJB-UHFFFAOYSA-N
Compound name
1-hydroxy-1-oxo-1lambda5,2-benziodoxol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

59
References

6068
Patents

279.92325 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.93053 135.6
[M+Na]+ 302.91247 139.6
[M-H]- 278.91597 133.4
[M+NH4]+ 297.95707 153.9
[M+K]+ 318.88641 144.2
[M+H-H2O]+ 262.92051 128.2
[M+HCOO]- 324.92145 153.5
[M+CH3COO]- 338.93710 180.9
[M+Na-2H]- 300.89792 132.5
[M]+ 279.92270 134.6
[M]- 279.92380 134.6
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