CID 79823

2-(methylthio)-1h-pyrimidin-4-one

Structural Information

Molecular Formula
C5H6N2OS
SMILES
CSC1=NC=CC(=O)N1
InChI
InChI=1S/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8)
InChIKey
UYHSQVMHSFXUOA-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1047
Patents

142.02008 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.027356 123.7
[M+Na]+ 165.009298 134.0
[M-H]- 141.012804 124.1
[M+NH4]+ 160.053903 142.9
[M+K]+ 180.983238 130.7
[M+H-H2O]+ 125.017340 117.7
[M+HCOO]- 187.018281 140.7
[M+CH3COO]- 201.033931 168.2
[M+Na-2H]- 162.994746 129.3
[M]+ 142.01953142 124.6
[M]- 142.02062858 124.6
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

patents stripe