CID 482288

Chembl433040

Structural Information

Molecular Formula
C20H20N2O3S
SMILES
C[C@H](C1=CC=CC=C1)NC(=O)N2C(CC2=O)SCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H20N2O3S/c1-14(15-8-4-2-5-9-15)21-20(25)22-18(24)12-19(22)26-13-17(23)16-10-6-3-7-11-16/h2-11,14,19H,12-13H2,1H3,(H,21,25)/t14-,19?/m1/s1
InChIKey
NFOKGPFWOJHSOP-MJTSIZKDSA-N
Compound name
2-oxo-4-phenacylsulfanyl-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.11948 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12676 186.4
[M+Na]+ 391.10870 188.3
[M-H]- 367.11220 193.0
[M+NH4]+ 386.15330 189.9
[M+K]+ 407.08264 187.3
[M+H-H2O]+ 351.11674 170.1
[M+HCOO]- 413.11768 199.2
[M+CH3COO]- 427.13333 219.0
[M+Na-2H]- 389.09415 183.8
[M]+ 368.11893 195.6
[M]- 368.12003 195.6
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.