CID 462256

Men 11006

Structural Information

Molecular Formula
C17H21N3O2S
SMILES
CC1=CC2=C(C=C1C)N(C3=C(C=CC=N3)S(=O)(=O)N2C)C(C)C
InChI
InChI=1S/C17H21N3O2S/c1-11(2)20-15-10-13(4)12(3)9-14(15)19(5)23(21,22)16-7-6-8-18-17(16)20/h6-11H,1-5H3
InChIKey
LJUDLEFBDZEDRQ-UHFFFAOYSA-N
Compound name
6,8,9-trimethyl-11-propan-2-ylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.13544 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14272 173.8
[M+Na]+ 354.12466 184.4
[M-H]- 330.12816 177.4
[M+NH4]+ 349.16926 188.4
[M+K]+ 370.09860 183.7
[M+H-H2O]+ 314.13270 166.0
[M+HCOO]- 376.13364 184.3
[M+CH3COO]- 390.14929 184.3
[M+Na-2H]- 352.11011 176.2
[M]+ 331.13489 176.6
[M]- 331.13599 176.6
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

No patent data available for this compound.