CID 479679

(4r)-n-[(4-cyanophenyl)methyl]-n-methyl-2-oxo-4-(pyrimidin-2-ylsulfanylmethyl)azetidine-1-carboxamide

Structural Information

Molecular Formula
C18H17N5O2S
SMILES
CN(CC1=CC=C(C=C1)C#N)C(=O)N2[C@H](CC2=O)CSC3=NC=CC=N3
InChI
InChI=1S/C18H17N5O2S/c1-22(11-14-5-3-13(10-19)4-6-14)18(25)23-15(9-16(23)24)12-26-17-20-7-2-8-21-17/h2-8,15H,9,11-12H2,1H3/t15-/m1/s1
InChIKey
NNXYDDVJJPIRPF-OAHLLOKOSA-N
Compound name
(4R)-N-[(4-cyanophenyl)methyl]-N-methyl-2-oxo-4-(pyrimidin-2-ylsulfanylmethyl)azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.1103 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.11758 182.8
[M+Na]+ 390.09952 188.3
[M-H]- 366.10302 186.6
[M+NH4]+ 385.14412 184.2
[M+K]+ 406.07346 188.4
[M+H-H2O]+ 350.10756 159.5
[M+HCOO]- 412.10850 192.3
[M+CH3COO]- 426.12415 228.8
[M+Na-2H]- 388.08497 181.8
[M]+ 367.10975 187.4
[M]- 367.11085 187.4
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.