CID 135412194

Chembl1800250

Structural Information

Molecular Formula
C13H12N2O2S
SMILES
CC1=CC(=O)NC(=N1)SCC(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H12N2O2S/c1-9-7-12(17)15-13(14-9)18-8-11(16)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15,17)
InChIKey
LDUQCWSKGSQRBH-UHFFFAOYSA-N
Compound name
4-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

260.06195 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.06923 155.9
[M+Na]+ 283.05117 164.9
[M-H]- 259.05467 159.1
[M+NH4]+ 278.09577 169.8
[M+K]+ 299.02511 159.2
[M+H-H2O]+ 243.05921 147.8
[M+HCOO]- 305.06015 171.2
[M+CH3COO]- 319.07580 191.2
[M+Na-2H]- 281.03662 158.5
[M]+ 260.06140 157.5
[M]- 260.06250 157.5
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

No patent data available for this compound.