CID 135511208

2-sec-butylsulfanyl-4-(3-thienylmethyl)-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C13H16N2OS2
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CC2=CSC=C2
InChI
InChI=1S/C13H16N2OS2/c1-3-9(2)18-13-14-11(7-12(16)15-13)6-10-4-5-17-8-10/h4-5,7-9H,3,6H2,1-2H3,(H,14,15,16)
InChIKey
IGRVWROGSIBQCA-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-(thiophen-3-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.0704 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07768 159.9
[M+Na]+ 303.05962 169.3
[M-H]- 279.06312 163.2
[M+NH4]+ 298.10422 175.7
[M+K]+ 319.03356 163.0
[M+H-H2O]+ 263.06766 153.2
[M+HCOO]- 325.06860 170.4
[M+CH3COO]- 339.08425 194.4
[M+Na-2H]- 301.04507 157.9
[M]+ 280.06985 162.9
[M]- 280.07095 162.9
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.