CID 135566823

Chembl2409730

Structural Information

Molecular Formula
C13H22N2O3S
SMILES
C1CCC(CC1)N=C2NS(=O)(=O)[C@@H]3CCCC[C@@H]3O2
InChI
InChI=1S/C13H22N2O3S/c16-19(17)12-9-5-4-8-11(12)18-13(15-19)14-10-6-2-1-3-7-10/h10-12H,1-9H2,(H,14,15)/t11-,12+/m0/s1
InChIKey
ZMDVQNCMHSXAPA-NWDGAFQWSA-N
Compound name
(4aS,8aR)-N-cyclohexyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

286.1351 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.14238 162.0
[M+Na]+ 309.12432 165.0
[M-H]- 285.12782 166.3
[M+NH4]+ 304.16892 177.3
[M+K]+ 325.09826 162.6
[M+H-H2O]+ 269.13236 154.4
[M+HCOO]- 331.13330 169.9
[M+CH3COO]- 345.14895 170.8
[M+Na-2H]- 307.10977 164.8
[M]+ 286.13455 154.2
[M]- 286.13565 154.2
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