CID 20825010

426832-99-7

Structural Information

Molecular Formula
C8H5IO6
SMILES
C1=CC(=C2C(=C1)I(=O)(OC2=O)O)C(=O)O
InChI
InChI=1S/C8H5IO6/c10-7(11)4-2-1-3-5-6(4)8(12)15-9(5,13)14/h1-3H,(H,10,11)(H,13,14)
InChIKey
YGABLFBBILUMGY-UHFFFAOYSA-N
Compound name
1-hydroxy-1,3-dioxo-1lambda5,2-benziodoxole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

323.9131 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.92038 146.9
[M+Na]+ 346.90232 150.4
[M-H]- 322.90582 143.6
[M+NH4]+ 341.94692 162.7
[M+K]+ 362.87626 155.1
[M+H-H2O]+ 306.91036 139.7
[M+HCOO]- 368.91130 162.4
[M+CH3COO]- 382.92695 187.1
[M+Na-2H]- 344.88777 141.4
[M]+ 323.91255 146.4
[M]- 323.91365 146.4
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