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

623
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

literature stripe

Patent stripe

patents stripe