CID 72070

Bemetizide

Structural Information

Molecular Formula
C15H16ClN3O4S2
SMILES
CC(C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl)C3=CC=CC=C3
InChI
InChI=1S/C15H16ClN3O4S2/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15/h2-9,15,18-19H,1H3,(H2,17,20,21)
InChIKey
PYVUMAGVCSQCBD-UHFFFAOYSA-N
Compound name
6-chloro-1,1-dioxo-3-(1-phenylethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

383
Patents

401.02707 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.03435 182.8
[M+Na]+ 424.01629 193.8
[M+NH4]+ 419.06089 189.6
[M+K]+ 439.99023 183.9
[M-H]- 400.01979 183.5
[M+Na-2H]- 422.00174 188.7
[M]+ 401.02652 185.7
[M]- 401.02762 185.7
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