CID 135496841

Chembl314829

Structural Information

Molecular Formula
C17H22N2OS
SMILES
CCC(C)SC1=NC(=CC(=O)N1)C(CC)C2=CC=CC=C2
InChI
InChI=1S/C17H22N2OS/c1-4-12(3)21-17-18-15(11-16(20)19-17)14(5-2)13-9-7-6-8-10-13/h6-12,14H,4-5H2,1-3H3,(H,18,19,20)
InChIKey
IWKPOBCYRSZOFJ-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.1453 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15258 170.3
[M+Na]+ 325.13452 177.0
[M-H]- 301.13802 172.8
[M+NH4]+ 320.17912 182.6
[M+K]+ 341.10846 171.0
[M+H-H2O]+ 285.14256 161.7
[M+HCOO]- 347.14350 182.8
[M+CH3COO]- 361.15915 202.7
[M+Na-2H]- 323.11997 169.9
[M]+ 302.14475 172.1
[M]- 302.14585 172.1
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.