CID 462252

Men 11016

Structural Information

Molecular Formula
C14H15N3O2S
SMILES
CC1=CC2=C(C=C1C)S(=O)(=O)N(C3=C(N2)N=CC=C3)C
InChI
InChI=1S/C14H15N3O2S/c1-9-7-11-13(8-10(9)2)20(18,19)17(3)12-5-4-6-15-14(12)16-11/h4-8H,1-3H3,(H,15,16)
InChIKey
XTNSYEOXFOXDIJ-UHFFFAOYSA-N
Compound name
5,8,9-trimethyl-11H-pyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.0885 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.09578 163.8
[M+Na]+ 312.07772 174.8
[M-H]- 288.08122 166.3
[M+NH4]+ 307.12232 179.2
[M+K]+ 328.05166 173.2
[M+H-H2O]+ 272.08576 156.3
[M+HCOO]- 334.08670 174.9
[M+CH3COO]- 348.10235 174.6
[M+Na-2H]- 310.06317 168.6
[M]+ 289.08795 164.1
[M]- 289.08905 164.1
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.