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

167
Patents

197.01466 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.021936 135.3
[M+Na]+ 220.003878 147.7
[M-H]- 196.007384 138.6
[M+NH4]+ 215.048483 158.7
[M+K]+ 235.977818 143.8
[M+H-H2O]+ 180.011920 131.4
[M+HCOO]- 242.012861 152.7
[M+CH3COO]- 256.028511 176.7
[M+Na-2H]- 217.989326 139.9
[M]+ 197.01411142 138.1
[M]- 197.01520858 138.1
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