CID 135400507

6328-58-1

Structural Information

Molecular Formula
C6H8N2OS
SMILES
CC1=CC(=O)NC(=N1)SC
InChI
InChI=1S/C6H8N2OS/c1-4-3-5(9)8-6(7-4)10-2/h3H,1-2H3,(H,7,8,9)
InChIKey
OCOHPSHRDKBGOZ-UHFFFAOYSA-N
Compound name
4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

250
Patents

156.03574 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04302 127.9
[M+Na]+ 179.02496 138.7
[M-H]- 155.02846 128.5
[M+NH4]+ 174.06956 146.8
[M+K]+ 194.99890 135.1
[M+H-H2O]+ 139.03300 121.9
[M+HCOO]- 201.03394 144.5
[M+CH3COO]- 215.04959 172.3
[M+Na-2H]- 177.01041 132.2
[M]+ 156.03519 129.5
[M]- 156.03629 129.5
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