CID 135471583

4,5-dibenzyl-2-cyclopentylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C23H24N2OS
SMILES
C1CCC(C1)SC2=NC(=C(C(=O)N2)CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C23H24N2OS/c26-22-20(15-17-9-3-1-4-10-17)21(16-18-11-5-2-6-12-18)24-23(25-22)27-19-13-7-8-14-19/h1-6,9-12,19H,7-8,13-16H2,(H,24,25,26)
InChIKey
UVRCNHTVSFIJTN-UHFFFAOYSA-N
Compound name
4,5-dibenzyl-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.16095 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.16823 190.0
[M+Na]+ 399.15017 196.6
[M-H]- 375.15367 198.4
[M+NH4]+ 394.19477 200.5
[M+K]+ 415.12411 188.0
[M+H-H2O]+ 359.15821 179.9
[M+HCOO]- 421.15915 203.6
[M+CH3COO]- 435.17480 198.7
[M+Na-2H]- 397.13562 188.0
[M]+ 376.16040 188.3
[M]- 376.16150 188.3
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.