CID 135440592

Chembl420971

Structural Information

Molecular Formula
C16H20N2OS
SMILES
CCC(C)SC1=NC(=CC(=O)N1)C(C)C2=CC=CC=C2
InChI
InChI=1S/C16H20N2OS/c1-4-11(2)20-16-17-14(10-15(19)18-16)12(3)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H,17,18,19)
InChIKey
UPNKPJLEOMAXJC-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-(1-phenylethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.12964 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.13692 166.0
[M+Na]+ 311.11886 173.1
[M-H]- 287.12236 168.7
[M+NH4]+ 306.16346 178.8
[M+K]+ 327.09280 167.4
[M+H-H2O]+ 271.12690 157.6
[M+HCOO]- 333.12784 178.8
[M+CH3COO]- 347.14349 199.7
[M+Na-2H]- 309.10431 166.1
[M]+ 288.12909 167.4
[M]- 288.13019 167.4
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.