CID 462253

Men 10690

Structural Information

Molecular Formula
C16H19N3O2S
SMILES
CCN1C2=C(C=C(C(=C2)C)C)N(S(=O)(=O)C3=C1N=CC=C3)C
InChI
InChI=1S/C16H19N3O2S/c1-5-19-14-10-12(3)11(2)9-13(14)18(4)22(20,21)15-7-6-8-17-16(15)19/h6-10H,5H2,1-4H3
InChIKey
WLQKTBMFEMJDPC-UHFFFAOYSA-N
Compound name
11-ethyl-6,8,9-trimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

317.1198 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.12708 171.1
[M+Na]+ 340.10902 182.4
[M-H]- 316.11252 174.7
[M+NH4]+ 335.15362 186.2
[M+K]+ 356.08296 181.2
[M+H-H2O]+ 300.11706 163.1
[M+HCOO]- 362.11800 182.8
[M+CH3COO]- 376.13365 181.9
[M+Na-2H]- 338.09447 174.6
[M]+ 317.11925 174.0
[M]- 317.12035 174.0
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