CID 27290

2-methyl-1,2-benzisothiazol-3(2h)-one 1,1-dioxide

Structural Information

Molecular Formula
C8H7NO3S
SMILES
CN1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3
InChIKey
DDIIAJRLFATEEE-UHFFFAOYSA-N
Compound name
2-methyl-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

661
Patents

197.01466 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.02194 134.6
[M+Na]+ 220.00388 147.4
[M-H]- 196.00738 139.3
[M+NH4]+ 215.04848 158.7
[M+K]+ 235.97782 144.5
[M+H-H2O]+ 180.01192 130.4
[M+HCOO]- 242.01286 153.5
[M+CH3COO]- 256.02851 179.2
[M+Na-2H]- 217.98933 139.5
[M]+ 197.01411 139.2
[M]- 197.01521 139.2
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.