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]+ 295.14748 164.1
[M+Na]+ 317.12942 171.4
[M-H]- 293.13292 167.0
[M+NH4]+ 312.17402 179.7
[M+K]+ 333.10336 171.2
[M+H-H2O]+ 277.13746 156.7
[M+HCOO]- 339.13840 177.6
[M+CH3COO]- 353.15405 202.2
[M+Na-2H]- 315.11487 167.0
[M]+ 294.13965 166.0
[M]- 294.14075 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.