CID 488444

Chembl290796

Structural Information

Molecular Formula
C14H15N3O2S
SMILES
CCN1C2=CC=CC=C2S(=O)(=O)N(C3=C1N=CC=C3)C
InChI
InChI=1S/C14H15N3O2S/c1-3-17-11-7-4-5-9-13(11)20(18,19)16(2)12-8-6-10-15-14(12)17/h4-10H,3H2,1-2H3
InChIKey
QUHYTHJUXOYJSG-UHFFFAOYSA-N
Compound name
11-ethyl-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

289.0885 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.09578 163.3
[M+Na]+ 312.07772 174.0
[M-H]- 288.08122 166.7
[M+NH4]+ 307.12232 179.0
[M+K]+ 328.05166 172.9
[M+H-H2O]+ 272.08576 155.2
[M+HCOO]- 334.08670 175.9
[M+CH3COO]- 348.10235 174.4
[M+Na-2H]- 310.06317 169.0
[M]+ 289.08795 164.8
[M]- 289.08905 164.8
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