CID 100236

4(3h)-pyrimidinone, 3-(2-methylphenyl)-2-(methylthio)-

Structural Information

Molecular Formula
C12H12N2OS
SMILES
CC1=CC=CC=C1N2C(=O)C=CN=C2SC
InChI
InChI=1S/C12H12N2OS/c1-9-5-3-4-6-10(9)14-11(15)7-8-13-12(14)16-2/h3-8H,1-2H3
InChIKey
YGZIRFYZUCMQEH-UHFFFAOYSA-N
Compound name
3-(2-methylphenyl)-2-methylsulfanylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.06703 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.074306 148.4
[M+Na]+ 255.056248 159.4
[M-H]- 231.059754 153.5
[M+NH4]+ 250.100853 164.8
[M+K]+ 271.030188 154.4
[M+H-H2O]+ 215.064290 140.5
[M+HCOO]- 277.065231 166.1
[M+CH3COO]- 291.080881 161.5
[M+Na-2H]- 253.041696 152.2
[M]+ 232.06648142 151.8
[M]- 232.06757858 151.8
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.