CID 3001447

Chembl32275

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S

SMILES

CC1=C(NC(=S)NC1=O)COC2=CC=CC=C2

InChI

InChI=1S/C12H12N2O2S/c1-8-10(13-12(17)14-11(8)15)7-16-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15,17)

InChIKey

WHQBLZQTSOLKGF-UHFFFAOYSA-N

Compound name

5-methyl-6-(phenoxymethyl)-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 248.06195 Da
Monoisotopic Mass: 1.5
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]+	249.069226	152.3
[M+Na]+	271.051168	162.5
[M-H]-	247.054674	154.5
[M+NH4]+	266.095773	166.4
[M+K]+	287.025108	155.6
[M+H-H2O]+	231.059210	144.9
[M+HCOO]-	293.060151	167.4
[M+CH3COO]-	307.075801	186.2
[M+Na-2H]-	269.036616	155.3
[M]+	248.06140142	152.8
[M]-	248.06249858	152.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.