CID 67760

Mebetide

Structural Information

Molecular Formula
C8H8N2O2S
SMILES
CC1=NS(=O)(=O)C2=CC=CC=C2N1
InChI
InChI=1S/C8H8N2O2S/c1-6-9-7-4-2-3-5-8(7)13(11,12)10-6/h2-5H,1H3,(H,9,10)
InChIKey
FDWRKMPNEIXNOE-UHFFFAOYSA-N
Compound name
3-methyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

108
Patents

196.03065 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.037926 135.8
[M+Na]+ 219.019868 147.1
[M-H]- 195.023374 137.1
[M+NH4]+ 214.064473 155.7
[M+K]+ 234.993808 142.9
[M+H-H2O]+ 179.027910 130.0
[M+HCOO]- 241.028851 150.7
[M+CH3COO]- 255.044501 148.9
[M+Na-2H]- 217.005316 143.2
[M]+ 196.03010142 136.9
[M]- 196.03119858 136.9
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