CID 479674

(4r)-n-benzyl-2-oxo-4-(pyrimidin-2-ylsulfanylmethyl)azetidine-1-carboxamide

Structural Information

Molecular Formula
C16H16N4O2S
SMILES
C1[C@@H](N(C1=O)C(=O)NCC2=CC=CC=C2)CSC3=NC=CC=N3
InChI
InChI=1S/C16H16N4O2S/c21-14-9-13(11-23-15-17-7-4-8-18-15)20(14)16(22)19-10-12-5-2-1-3-6-12/h1-8,13H,9-11H2,(H,19,22)/t13-/m1/s1
InChIKey
RNLLJYQFDRRUAA-CYBMUJFWSA-N
Compound name
(4R)-N-benzyl-2-oxo-4-(pyrimidin-2-ylsulfanylmethyl)azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.0994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10668 172.3
[M+Na]+ 351.08862 177.0
[M-H]- 327.09212 176.8
[M+NH4]+ 346.13322 175.4
[M+K]+ 367.06256 175.0
[M+H-H2O]+ 311.09666 155.4
[M+HCOO]- 373.09760 185.7
[M+CH3COO]- 387.11325 209.8
[M+Na-2H]- 349.07407 173.9
[M]+ 328.09885 181.5
[M]- 328.09995 181.5
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.