CID 135407371

Chembl35944

Structural Information

Molecular Formula
C17H20N2OS
SMILES
CC1=C(C(=O)NC(=N1)SC2CCCC2)CC3=CC=CC=C3
InChI
InChI=1S/C17H20N2OS/c1-12-15(11-13-7-3-2-4-8-13)16(20)19-17(18-12)21-14-9-5-6-10-14/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,18,19,20)
InChIKey
NETBENFKVGKCEU-UHFFFAOYSA-N
Compound name
5-benzyl-2-cyclopentylsulfanyl-4-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.12964 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13692 169.7
[M+Na]+ 323.11886 177.6
[M-H]- 299.12236 175.6
[M+NH4]+ 318.16346 184.0
[M+K]+ 339.09280 170.9
[M+H-H2O]+ 283.12690 161.2
[M+HCOO]- 345.12784 183.9
[M+CH3COO]- 359.14349 180.2
[M+Na-2H]- 321.10431 168.3
[M]+ 300.12909 168.8
[M]- 300.13019 168.8
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.