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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.