CID 5231155

1-acetoxy-1,2-benziodoxol-3-one

Structural Information

Molecular Formula
C9H7IO4
SMILES
CC(=O)OI1C2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C9H7IO4/c1-6(11)13-10-8-5-3-2-4-7(8)9(12)14-10/h2-5H,1H3
InChIKey
XPGGCSZYAKTCKR-UHFFFAOYSA-N
Compound name
(3-oxo-1lambda3,2-benziodoxol-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

305.9389 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.946176 144.7
[M+Na]+ 328.928118 147.0
[M-H]- 304.931624 143.2
[M+NH4]+ 323.972723 160.6
[M+K]+ 344.902058 152.4
[M+H-H2O]+ 288.936160 136.1
[M+HCOO]- 350.937101 162.4
[M+CH3COO]- 364.952751 189.5
[M+Na-2H]- 326.913566 138.7
[M]+ 305.93835142 145.0
[M]- 305.93944858 145.0
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