CID 91972141

1-acetoxy-5-bromo-1,2-benziodoxol-3(1h)-one

Structural Information

Molecular Formula
C9H6BrIO4
SMILES
CC(=O)OI1C2=C(C=C(C=C2)Br)C(=O)O1
InChI
InChI=1S/C9H6BrIO4/c1-5(12)14-11-8-3-2-6(10)4-7(8)9(13)15-11/h2-4H,1H3
InChIKey
QPZPQFBDNWCSGA-UHFFFAOYSA-N
Compound name
(5-bromo-3-oxo-1lambda3,2-benziodoxol-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

383.84943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.85671 157.7
[M+Na]+ 406.83865 163.8
[M-H]- 382.84215 159.1
[M+NH4]+ 401.88325 174.4
[M+K]+ 422.81259 160.8
[M+H-H2O]+ 366.84669 154.9
[M+HCOO]- 428.84763 173.1
[M+CH3COO]- 442.86328 199.7
[M+Na-2H]- 404.82410 152.4
[M]+ 383.84888 175.7
[M]- 383.84998 175.7
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

patents stripe