CID 137226418

6-benzoyl-2-[3-(methylsulfanyl)propyl]-5-phenyl-1h,4h,7h-pyrrolo[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C23H21N3O2S
SMILES
CSCCCC1=NC2=C(C(=C(N2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N1
InChI
InChI=1S/C23H21N3O2S/c1-29-14-8-13-17-24-22-19(23(28)25-17)18(15-9-4-2-5-10-15)20(26-22)21(27)16-11-6-3-7-12-16/h2-7,9-12H,8,13-14H2,1H3,(H2,24,25,26,28)
InChIKey
XYZDSHQQBSXTEF-UHFFFAOYSA-N
Compound name
6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

403.13544 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.142716 196.1
[M+Na]+ 426.124658 205.6
[M-H]- 402.128164 201.1
[M+NH4]+ 421.169263 205.0
[M+K]+ 442.098598 196.1
[M+H-H2O]+ 386.132700 186.7
[M+HCOO]- 448.133641 208.7
[M+CH3COO]- 462.149291 204.7
[M+Na-2H]- 424.110106 195.9
[M]+ 403.13489142 199.3
[M]- 403.13598858 199.3
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