CID 390370

3-oxo-3h-1lambda3,2-benziodaoxole-1-carbonitrile

Structural Information

Molecular Formula
C8H4INO2
SMILES
C1=CC=C2C(=C1)C(=O)OI2C#N
InChI
InChI=1S/C8H4INO2/c10-5-9-7-4-2-1-3-6(7)8(11)12-9/h1-4H
InChIKey
AOTJNSUBRSAHHW-UHFFFAOYSA-N
Compound name
3-oxo-1lambda3,2-benziodoxole-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.92868 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.93596 138.2
[M+Na]+ 295.91790 144.2
[M-H]- 271.92140 136.6
[M+NH4]+ 290.96250 153.8
[M+K]+ 311.89184 145.7
[M+H-H2O]+ 255.92594 123.8
[M+HCOO]- 317.92688 153.7
[M+CH3COO]- 331.94253 196.0
[M+Na-2H]- 293.90335 134.4
[M]+ 272.92813 132.2
[M]- 272.92923 132.2
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

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