CID 482282

Chembl32486

Structural Information

Molecular Formula
C18H18N2O2S
SMILES
C[C@H](C1=CC=CC=C1)NC(=O)N2C(CC2=O)SC3=CC=CC=C3
InChI
InChI=1S/C18H18N2O2S/c1-13(14-8-4-2-5-9-14)19-18(22)20-16(21)12-17(20)23-15-10-6-3-7-11-15/h2-11,13,17H,12H2,1H3,(H,19,22)/t13-,17?/m1/s1
InChIKey
JKAFBTSIQWNSFP-FWJOYPJLSA-N
Compound name
2-oxo-N-[(1R)-1-phenylethyl]-4-phenylsulfanylazetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

326.1089 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11618 173.8
[M+Na]+ 349.09812 177.2
[M-H]- 325.10162 180.9
[M+NH4]+ 344.14272 179.5
[M+K]+ 365.07206 175.9
[M+H-H2O]+ 309.10616 158.1
[M+HCOO]- 371.10710 188.1
[M+CH3COO]- 385.12275 211.1
[M+Na-2H]- 347.08357 173.3
[M]+ 326.10835 182.4
[M]- 326.10945 182.4
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.