CID 2798614

Ccg-52787

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₃S

SMILES

CC(=O)C1=CC(=C(C=C1)OC)CSC2=NC=CC(=O)N2

InChI

InChI=1S/C14H14N2O3S/c1-9(17)10-3-4-12(19-2)11(7-10)8-20-14-15-6-5-13(18)16-14/h3-7H,8H2,1-2H3,(H,15,16,18)

InChIKey

JQXANOKQUQWMJE-UHFFFAOYSA-N

Compound name

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 290.0725 Da
Monoisotopic Mass: 1.4
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]+	291.079776	163.5
[M+Na]+	313.061718	172.6
[M-H]-	289.065224	166.8
[M+NH4]+	308.106323	176.3
[M+K]+	329.035658	167.3
[M+H-H2O]+	273.069760	155.2
[M+HCOO]-	335.070701	178.6
[M+CH3COO]-	349.086351	197.5
[M+Na-2H]-	311.047166	165.0
[M]+	290.07195142	167.3
[M]-	290.07304858	167.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.