CID 100236

80306-55-4

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]+ 233.07431 148.4
[M+Na]+ 255.05625 159.4
[M-H]- 231.05975 153.5
[M+NH4]+ 250.10085 164.8
[M+K]+ 271.03019 154.4
[M+H-H2O]+ 215.06429 140.5
[M+HCOO]- 277.06523 166.1
[M+CH3COO]- 291.08088 161.5
[M+Na-2H]- 253.04170 152.2
[M]+ 232.06648 151.8
[M]- 232.06758 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.