CID 389735

1-azido-1,2-benziodoxol-3(1h)-one

Structural Information

Molecular Formula
C7H4IN3O2
SMILES
C1=CC=C2C(=C1)C(=O)OI2N=[N+]=[N-]
InChI
InChI=1S/C7H4IN3O2/c9-11-10-8-6-4-2-1-3-5(6)7(12)13-8/h1-4H
InChIKey
XRUIUFFBFTVHKT-UHFFFAOYSA-N
Compound name
1-azido-1lambda3,2-benziodoxol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

288.9348 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.94208 145.3
[M+Na]+ 311.92402 146.8
[M-H]- 287.92752 146.2
[M+NH4]+ 306.96862 161.7
[M+K]+ 327.89796 147.5
[M+H-H2O]+ 271.93206 139.7
[M+HCOO]- 333.93300 170.1
[M+CH3COO]- 347.94865 189.9
[M+Na-2H]- 309.90947 144.5
[M]+ 288.93425 141.4
[M]- 288.93535 141.4
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