CID 135434802

Chembl1098746

Structural Information

Molecular Formula

C₁₉H₁₈N₂O₂S

SMILES

C1=CC=C(C=C1)CC2=CC(=O)NC(=N2)SCOCC3=CC=CC=C3

InChI

InChI=1S/C19H18N2O2S/c22-18-12-17(11-15-7-3-1-4-8-15)20-19(21-18)24-14-23-13-16-9-5-2-6-10-16/h1-10,12H,11,13-14H2,(H,20,21,22)

InChIKey

WHSNMOUDXBLORG-UHFFFAOYSA-N

Compound name

4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 338.1089 Da
Monoisotopic Mass: 3.6
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]+	339.11618	177.6
[M+Na]+	361.09812	185.4
[M-H]-	337.10162	183.1
[M+NH4]+	356.14272	187.8
[M+K]+	377.07206	177.8
[M+H-H2O]+	321.10616	167.5
[M+HCOO]-	383.10710	193.2
[M+CH3COO]-	397.12275	187.3
[M+Na-2H]-	359.08357	181.0
[M]+	338.10835	179.7
[M]-	338.10945	179.7

Literature stripe

literature stripe

Patent stripe

patents stripe