CID 135499672

Chembl285681

Structural Information

Molecular Formula
C18H22N2OS
SMILES
CC1=C(N=C(NC1=O)SC2CCCC2)CCC3=CC=CC=C3
InChI
InChI=1S/C18H22N2OS/c1-13-16(12-11-14-7-3-2-4-8-14)19-18(20-17(13)21)22-15-9-5-6-10-15/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,19,20,21)
InChIKey
KYVKUIUIZXCBLA-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-5-methyl-4-(2-phenylethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.1453 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15258 173.9
[M+Na]+ 337.13452 181.4
[M-H]- 313.13802 179.7
[M+NH4]+ 332.17912 187.6
[M+K]+ 353.10846 174.4
[M+H-H2O]+ 297.14256 165.3
[M+HCOO]- 359.14350 187.8
[M+CH3COO]- 373.15915 184.0
[M+Na-2H]- 335.11997 172.1
[M]+ 314.14475 173.3
[M]- 314.14585 173.3
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

No patent data available for this compound.