CID 129903987

[(1s,5s,6r)-3-benzyl-4-thioxo-7,8-dioxa-3-azabicyclo[3.2.1]octan-6-yl]-(1-piperidyl)methanone

Structural Information

Molecular Formula
C18H22N2O3S
SMILES
C1CCN(CC1)C(=O)[C@H]2[C@H]3C(=S)N(C[C@H](O3)O2)CC4=CC=CC=C4
InChI
InChI=1S/C18H22N2O3S/c21-17(19-9-5-2-6-10-19)15-16-18(24)20(12-14(22-15)23-16)11-13-7-3-1-4-8-13/h1,3-4,7-8,14-16H,2,5-6,9-12H2/t14-,15+,16-/m0/s1
InChIKey
HVULPUAEQZZDPS-XHSDSOJGSA-N
Compound name
[(1S,5S,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1351 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14238 179.9
[M+Na]+ 369.12432 184.4
[M-H]- 345.12782 186.2
[M+NH4]+ 364.16892 191.2
[M+K]+ 385.09826 182.2
[M+H-H2O]+ 329.13236 172.1
[M+HCOO]- 391.13330 185.8
[M+CH3COO]- 405.14895 188.4
[M+Na-2H]- 367.10977 178.1
[M]+ 346.13455 177.5
[M]- 346.13565 177.5
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.