CID 479680

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

Structural Information

Molecular Formula
C17H17N5O4S
SMILES
CN(CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)N2[C@H](CC2=O)CSC3=NC=CC=N3
InChI
InChI=1S/C17H17N5O4S/c1-20(10-12-3-5-13(6-4-12)22(25)26)17(24)21-14(9-15(21)23)11-27-16-18-7-2-8-19-16/h2-8,14H,9-11H2,1H3/t14-/m1/s1
InChIKey
XMKPBUSYQWEYNQ-CQSZACIVSA-N
Compound name
(4R)-N-methyl-N-[(4-nitrophenyl)methyl]-2-oxo-4-(pyrimidin-2-ylsulfanylmethyl)azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.10013 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.10741 185.1
[M+Na]+ 410.08935 186.7
[M-H]- 386.09285 190.7
[M+NH4]+ 405.13395 184.9
[M+K]+ 426.06329 182.7
[M+H-H2O]+ 370.09739 170.8
[M+HCOO]- 432.09833 198.9
[M+CH3COO]- 446.11398 218.1
[M+Na-2H]- 408.07480 187.2
[M]+ 387.09958 193.4
[M]- 387.10068 193.4
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.