CID 482285

Chembl32559

Structural Information

Molecular Formula
C18H19N3O2S
SMILES
C[C@H](C1=CC=CC=C1)NC(=O)N2C(CC2=O)SCC3=CC=NC=C3
InChI
InChI=1S/C18H19N3O2S/c1-13(15-5-3-2-4-6-15)20-18(23)21-16(22)11-17(21)24-12-14-7-9-19-10-8-14/h2-10,13,17H,11-12H2,1H3,(H,20,23)/t13-,17?/m1/s1
InChIKey
MWVKFPISUVORPM-FWJOYPJLSA-N
Compound name
2-oxo-N-[(1R)-1-phenylethyl]-4-(pyridin-4-ylmethylsulfanyl)azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.1198 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.12708 178.2
[M+Na]+ 364.10902 181.5
[M-H]- 340.11252 183.8
[M+NH4]+ 359.15362 181.9
[M+K]+ 380.08296 180.0
[M+H-H2O]+ 324.11706 161.6
[M+HCOO]- 386.11800 191.1
[M+CH3COO]- 400.13365 213.7
[M+Na-2H]- 362.09447 177.7
[M]+ 341.11925 187.1
[M]- 341.12035 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.