CID 19011298

7-methylsaccharin

Structural Information

Molecular Formula
C8H7NO3S
SMILES
CC1=C2C(=CC=C1)C(=O)NS2(=O)=O
InChI
InChI=1S/C8H7NO3S/c1-5-3-2-4-6-7(5)13(11,12)9-8(6)10/h2-4H,1H3,(H,9,10)
InChIKey
XCKNHXNNXXBHNF-UHFFFAOYSA-N
Compound name
7-methyl-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

17
Patents

197.01466 Da
Monoisotopic Mass

0.8
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

literature stripe

Patent stripe

patents stripe