CID 482290

Chembl35797

Structural Information

Molecular Formula
C19H21N3O2S
SMILES
CC[C@H](C1=CC=CC=C1)NC(=O)N2C(CC2=O)SCC3=CC=CC=N3
InChI
InChI=1S/C19H21N3O2S/c1-2-16(14-8-4-3-5-9-14)21-19(24)22-17(23)12-18(22)25-13-15-10-6-7-11-20-15/h3-11,16,18H,2,12-13H2,1H3,(H,21,24)/t16-,18?/m1/s1
InChIKey
HOPRIRGXAOEBRS-PYUWXLGESA-N
Compound name
2-oxo-N-[(1R)-1-phenylpropyl]-4-(pyridin-2-ylmethylsulfanyl)azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.13544 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14272 182.5
[M+Na]+ 378.12466 185.4
[M-H]- 354.12816 187.9
[M+NH4]+ 373.16926 185.7
[M+K]+ 394.09860 183.6
[M+H-H2O]+ 338.13270 165.8
[M+HCOO]- 400.13364 195.1
[M+CH3COO]- 414.14929 216.5
[M+Na-2H]- 376.11011 181.5
[M]+ 355.13489 191.7
[M]- 355.13599 191.7
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.