CID 135508825

Mc 1140

Structural Information

Molecular Formula
C13H14N2OS2
SMILES
CSCSC1=NC(=CC(=O)N1)CC2=CC=CC=C2
InChI
InChI=1S/C13H14N2OS2/c1-17-9-18-13-14-11(8-12(16)15-13)7-10-5-3-2-4-6-10/h2-6,8H,7,9H2,1H3,(H,14,15,16)
InChIKey
NIJAHOROGLXLNH-UHFFFAOYSA-N
Compound name
4-benzyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.05475 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.06203 156.7
[M+Na]+ 301.04397 166.2
[M-H]- 277.04747 159.4
[M+NH4]+ 296.08857 170.5
[M+K]+ 317.01791 158.5
[M+H-H2O]+ 261.05201 149.2
[M+HCOO]- 323.05295 167.3
[M+CH3COO]- 337.06860 167.5
[M+Na-2H]- 299.02942 158.4
[M]+ 278.05420 159.0
[M]- 278.05530 159.0
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.