CID 67666554

119591-34-3

Structural Information

Molecular Formula
C7H4INO3S
SMILES
C1=CC2=C(C=C1I)S(=O)(=O)NC2=O
InChI
InChI=1S/C7H4INO3S/c8-4-1-2-5-6(3-4)13(11,12)9-7(5)10/h1-3H,(H,9,10)
InChIKey
FUCBTVUAKSGITP-UHFFFAOYSA-N
Compound name
6-iodo-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

308.89566 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.90294 140.1
[M+Na]+ 331.88488 145.3
[M-H]- 307.88838 136.4
[M+NH4]+ 326.92948 158.1
[M+K]+ 347.85882 147.4
[M+H-H2O]+ 291.89292 132.6
[M+HCOO]- 353.89386 152.9
[M+CH3COO]- 367.90951 185.3
[M+Na-2H]- 329.87033 133.3
[M]+ 308.89511 139.9
[M]- 308.89621 139.9
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

No patent data available for this compound.