CID 129904078

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

Structural Information

Molecular Formula
C17H20N2O4S
SMILES
C1COCCN1C(=O)[C@H]2[C@H]3C(=S)N(C[C@H](O3)O2)CC4=CC=CC=C4
InChI
InChI=1S/C17H20N2O4S/c20-16(18-6-8-21-9-7-18)14-15-17(24)19(11-13(22-14)23-15)10-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14+,15-/m0/s1
InChIKey
MIQXCCGHKCMCDF-ZNMIVQPWSA-N
Compound name
[(1S,5S,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-morpholin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.11438 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12166 179.0
[M+Na]+ 371.10360 183.9
[M-H]- 347.10710 186.1
[M+NH4]+ 366.14820 188.8
[M+K]+ 387.07754 183.4
[M+H-H2O]+ 331.11164 171.6
[M+HCOO]- 393.11258 184.6
[M+CH3COO]- 407.12823 187.8
[M+Na-2H]- 369.08905 178.2
[M]+ 348.11383 178.2
[M]- 348.11493 178.2
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.