CID 135494243

Chembl32386

Structural Information

Molecular Formula
C14H16N2OS2
SMILES
CC1=C(N=C(NC1=O)SCSC)CC2=CC=CC=C2
InChI
InChI=1S/C14H16N2OS2/c1-10-12(8-11-6-4-3-5-7-11)15-14(16-13(10)17)19-9-18-2/h3-7H,8-9H2,1-2H3,(H,15,16,17)
InChIKey
MGXSNAKNRJJSAP-UHFFFAOYSA-N
Compound name
4-benzyl-5-methyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

292.0704 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.07768 160.9
[M+Na]+ 315.05962 170.7
[M-H]- 291.06312 163.8
[M+NH4]+ 310.10422 174.4
[M+K]+ 331.03356 162.8
[M+H-H2O]+ 275.06766 153.4
[M+HCOO]- 337.06860 171.1
[M+CH3COO]- 351.08425 171.6
[M+Na-2H]- 313.04507 161.4
[M]+ 292.06985 163.9
[M]- 292.07095 163.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.