CID 353794

6-methylsaccharin

Structural Information

Molecular Formula
C8H7NO3S
SMILES
CC1=CC2=C(C=C1)C(=O)NS2(=O)=O
InChI
InChI=1S/C8H7NO3S/c1-5-2-3-6-7(4-5)13(11,12)9-8(6)10/h2-4H,1H3,(H,9,10)
InChIKey
WFJDVZINKFIAPO-UHFFFAOYSA-N
Compound name
6-methyl-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

197.01466 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.02194 139.3
[M+Na]+ 220.00388 151.0
[M+NH4]+ 215.04848 148.6
[M+K]+ 235.97782 143.7
[M-H]- 196.00738 139.4
[M+Na-2H]- 217.98933 144.3
[M]+ 197.01411 141.4
[M]- 197.01521 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

No literature data available for this compound.

Patent stripe

patents stripe