CID 135412194

17649-31-9

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.069226	155.9
[M+Na]+	283.051168	164.9
[M-H]-	259.054674	159.1
[M+NH4]+	278.095773	169.8
[M+K]+	299.025108	159.2
[M+H-H2O]+	243.059210	147.8
[M+HCOO]-	305.060151	171.2
[M+CH3COO]-	319.075801	191.2
[M+Na-2H]-	281.036616	158.5
[M]+	260.06140142	157.5
[M]-	260.06249858	157.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.