CID 479663

(4r)-1-[(2s)-2-phenylpyrrolidine-1-carbonyl]-4-(pyrimidin-2-ylsulfanylmethyl)azetidin-2-one

Structural Information

Molecular Formula
C19H20N4O2S
SMILES
C1C[C@H](N(C1)C(=O)N2[C@H](CC2=O)CSC3=NC=CC=N3)C4=CC=CC=C4
InChI
InChI=1S/C19H20N4O2S/c24-17-12-15(13-26-18-20-9-5-10-21-18)23(17)19(25)22-11-4-8-16(22)14-6-2-1-3-7-14/h1-3,5-7,9-10,15-16H,4,8,11-13H2/t15-,16+/m1/s1
InChIKey
AMGLHVNIKFFWGX-CVEARBPZSA-N
Compound name
(4R)-1-[(2S)-2-phenylpyrrolidine-1-carbonyl]-4-(pyrimidin-2-ylsulfanylmethyl)azetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.1307 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13798 181.0
[M+Na]+ 391.11992 185.8
[M-H]- 367.12342 187.4
[M+NH4]+ 386.16452 183.3
[M+K]+ 407.09386 183.3
[M+H-H2O]+ 351.12796 164.4
[M+HCOO]- 413.12890 191.0
[M+CH3COO]- 427.14455 188.8
[M+Na-2H]- 389.10537 177.6
[M]+ 368.13015 188.7
[M]- 368.13125 188.7
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

No patent data available for this compound.