CID 100234

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

Structural Information

Molecular Formula
C11H9ClN2OS
SMILES
CSC1=NC=CC(=O)N1C2=CC=CC=C2Cl
InChI
InChI=1S/C11H9ClN2OS/c1-16-11-13-7-6-10(15)14(11)9-5-3-2-4-8(9)12/h2-7H,1H3
InChIKey
IDTUJLPSXBZZGV-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)-2-methylsulfanylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.0124 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.01968 149.2
[M+Na]+ 275.00162 161.2
[M-H]- 251.00512 154.2
[M+NH4]+ 270.04622 165.6
[M+K]+ 290.97556 155.0
[M+H-H2O]+ 235.00966 142.0
[M+HCOO]- 297.01060 162.6
[M+CH3COO]- 311.02625 162.3
[M+Na-2H]- 272.98707 153.1
[M]+ 252.01185 154.1
[M]- 252.01295 154.1
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.