CID 11658348

1-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one

Structural Information

Molecular Formula
C7H8N2OS
SMILES
CC(=O)C1=NC(=NC=C1)SC
InChI
InChI=1S/C7H8N2OS/c1-5(10)6-3-4-8-7(9-6)11-2/h3-4H,1-2H3
InChIKey
WXQMROLQWGTVBM-UHFFFAOYSA-N
Compound name
1-(2-methylsulfanylpyrimidin-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

168.03574 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04302 131.6
[M+Na]+ 191.02496 141.2
[M-H]- 167.02846 133.3
[M+NH4]+ 186.06956 150.3
[M+K]+ 206.99890 138.9
[M+H-H2O]+ 151.03300 125.0
[M+HCOO]- 213.03394 148.5
[M+CH3COO]- 227.04959 177.6
[M+Na-2H]- 189.01041 135.6
[M]+ 168.03519 134.5
[M]- 168.03629 134.5
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

patents stripe