CID 138727

3-methyl-2-(methylthio)-4(3h)-pyrimidinone

Structural Information

Molecular Formula
C6H8N2OS
SMILES
CN1C(=O)C=CN=C1SC
InChI
InChI=1S/C6H8N2OS/c1-8-5(9)3-4-7-6(8)10-2/h3-4H,1-2H3
InChIKey
BECYBYGJEOBJGE-UHFFFAOYSA-N
Compound name
3-methyl-2-methylsulfanylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

156.03574 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.043016 127.1
[M+Na]+ 179.024958 138.4
[M-H]- 155.028464 129.2
[M+NH4]+ 174.069563 146.8
[M+K]+ 194.998898 135.8
[M+H-H2O]+ 139.033000 120.9
[M+HCOO]- 201.033941 145.3
[M+CH3COO]- 215.049591 175.0
[M+Na-2H]- 177.010406 132.0
[M]+ 156.03519142 130.6
[M]- 156.03628858 130.6
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