CID 482292

Chembl36353

Structural Information

Molecular Formula
C18H19N3O3S
SMILES
C1C(N(C1=O)C(=O)N[C@H](CO)C2=CC=CC=C2)SCC3=CC=CC=N3
InChI
InChI=1S/C18H19N3O3S/c22-11-15(13-6-2-1-3-7-13)20-18(24)21-16(23)10-17(21)25-12-14-8-4-5-9-19-14/h1-9,15,17,22H,10-12H2,(H,20,24)/t15-,17?/m1/s1
InChIKey
IRZVPGLYRJGEBO-LDCVWXEPSA-N
Compound name
N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-4-(pyridin-2-ylmethylsulfanyl)azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.11472 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12200 181.3
[M+Na]+ 380.10394 183.7
[M-H]- 356.10744 185.5
[M+NH4]+ 375.14854 183.5
[M+K]+ 396.07788 182.1
[M+H-H2O]+ 340.11198 164.7
[M+HCOO]- 402.11292 192.9
[M+CH3COO]- 416.12857 213.5
[M+Na-2H]- 378.08939 180.6
[M]+ 357.11417 189.7
[M]- 357.11527 189.7
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.