CID 488446

Chembl34021

Structural Information

Molecular Formula
C12H11N3O2S
SMILES
CN1C2=C(NC3=CC=CC=C3S1(=O)=O)N=CC=C2
InChI
InChI=1S/C12H11N3O2S/c1-15-10-6-4-8-13-12(10)14-9-5-2-3-7-11(9)18(15,16)17/h2-8H,1H3,(H,13,14)
InChIKey
UMDUUPVSASAJAI-UHFFFAOYSA-N
Compound name
5-methyl-11H-pyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

261.0572 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.06448 155.8
[M+Na]+ 284.04642 166.1
[M-H]- 260.04992 157.9
[M+NH4]+ 279.09102 171.6
[M+K]+ 300.02036 164.6
[M+H-H2O]+ 244.05446 148.2
[M+HCOO]- 306.05540 167.6
[M+CH3COO]- 320.07105 166.7
[M+Na-2H]- 282.03187 162.7
[M]+ 261.05665 154.7
[M]- 261.05775 154.7
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

No patent data available for this compound.