CID 482287

Chembl287467

Structural Information

Molecular Formula
C18H19N3O2S
SMILES
C[C@H](C1=CC=CC=C1)NC(=O)N2C(CC2=O)SCC3=CC=CC=N3
InChI
InChI=1S/C18H19N3O2S/c1-13(14-7-3-2-4-8-14)20-18(23)21-16(22)11-17(21)24-12-15-9-5-6-10-19-15/h2-10,13,17H,11-12H2,1H3,(H,20,23)/t13-,17?/m1/s1
InChIKey
LCGYIRWTNHYFRQ-FWJOYPJLSA-N
Compound name
2-oxo-N-[(1R)-1-phenylethyl]-4-(pyridin-2-ylmethylsulfanyl)azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.1198 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.127076 178.2
[M+Na]+ 364.109018 181.5
[M-H]- 340.112524 183.8
[M+NH4]+ 359.153623 181.9
[M+K]+ 380.082958 180.0
[M+H-H2O]+ 324.117060 161.6
[M+HCOO]- 386.118001 191.1
[M+CH3COO]- 400.133651 213.7
[M+Na-2H]- 362.094466 177.7
[M]+ 341.11925142 187.1
[M]- 341.12034858 187.1
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

No patent data available for this compound.