CID 11045948

1-(tert-butylperoxy)-1,2-benziodoxol-3(1h)-one

Structural Information

Molecular Formula
C11H13IO4
SMILES
CC(C)(C)OOI1C2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C11H13IO4/c1-11(2,3)15-16-12-9-7-5-4-6-8(9)10(13)14-12/h4-7H,1-3H3
InChIKey
NATGCBBISNEFGA-UHFFFAOYSA-N
Compound name
1-tert-butylperoxy-1lambda3,2-benziodoxol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

335.98587 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.99315 157.0
[M+Na]+ 358.97509 158.9
[M-H]- 334.97859 155.4
[M+NH4]+ 354.01969 172.0
[M+K]+ 374.94903 164.4
[M+H-H2O]+ 318.98313 148.6
[M+HCOO]- 380.98407 173.3
[M+CH3COO]- 394.99972 195.5
[M+Na-2H]- 356.96054 151.9
[M]+ 335.98532 158.8
[M]- 335.98642 158.8
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