CID 3056334

3h-1,2-benziodoxol-1-ium, 3-oxo-, chloride

Structural Information

Molecular Formula
C7H4IO2
SMILES
C1=CC=C2C(=C1)C(=O)O[I+]2
InChI
InChI=1S/C7H4IO2/c9-7-5-3-1-2-4-6(5)8-10-7/h1-4H/q+1
InChIKey
HLHXMYIZDSFDOT-UHFFFAOYSA-N
Compound name
7-iodonia-8-oxabicyclo[4.3.0]nona-1,3,5-trien-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.9256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.93288 131.6
[M+Na]+ 269.91482 134.0
[M-H]- 245.91832 130.2
[M+NH4]+ 264.95942 149.3
[M+K]+ 285.88876 133.8
[M+H-H2O]+ 229.92286 125.9
[M+HCOO]- 291.92380 150.1
[M+CH3COO]- 305.93945 173.0
[M+Na-2H]- 267.90027 130.4
[M]+ 246.92505 128.3
[M]- 246.92615 128.3
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

No patent data available for this compound.