CID 479658

Bvjpmvbqajjwkx-huucewrrsa-n

Structural Information

Molecular Formula
C18H20N4O2S
SMILES
CC[C@H](C1=CC=CC=C1)NC(=O)N2[C@H](CC2=O)CSC3=NC=CC=N3
InChI
InChI=1S/C18H20N4O2S/c1-2-15(13-7-4-3-5-8-13)21-18(24)22-14(11-16(22)23)12-25-17-19-9-6-10-20-17/h3-10,14-15H,2,11-12H2,1H3,(H,21,24)/t14-,15-/m1/s1
InChIKey
BVJPMVBQAJJWKX-HUUCEWRRSA-N
Compound name
(4R)-2-oxo-N-[(1R)-1-phenylpropyl]-4-(pyrimidin-2-ylsulfanylmethyl)azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

356.1307 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13798 182.5
[M+Na]+ 379.11992 185.8
[M-H]- 355.12342 186.6
[M+NH4]+ 374.16452 184.2
[M+K]+ 395.09386 183.9
[M+H-H2O]+ 339.12796 165.2
[M+HCOO]- 401.12890 194.1
[M+CH3COO]- 415.14455 216.3
[M+Na-2H]- 377.10537 182.0
[M]+ 356.13015 191.7
[M]- 356.13125 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

patents stripe