CID 206264

Brn 1004019

Structural Information

Molecular Formula
C15H22N2O2S
SMILES
CCCCCCN1C(=NCC2=CC=CC=C2S1(=O)=O)C
InChI
InChI=1S/C15H22N2O2S/c1-3-4-5-8-11-17-13(2)16-12-14-9-6-7-10-15(14)20(17,18)19/h6-7,9-10H,3-5,8,11-12H2,1-2H3
InChIKey
LQMMFMUBLQNFON-UHFFFAOYSA-N
Compound name
2-hexyl-3-methyl-5H-1lambda6,2,4-benzothiadiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1402 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.147476 164.1
[M+Na]+ 317.129418 171.4
[M-H]- 293.132924 167.0
[M+NH4]+ 312.174023 179.7
[M+K]+ 333.103358 171.2
[M+H-H2O]+ 277.137460 156.7
[M+HCOO]- 339.138401 177.6
[M+CH3COO]- 353.154051 202.2
[M+Na-2H]- 315.114866 167.0
[M]+ 294.13965142 166.0
[M]- 294.14074858 166.0
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.