CID 774009

2-(benzylthio)pyrimidine-4,6-diol

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂S

SMILES

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

InChI

InChI=1S/C11H10N2O2S/c14-9-6-10(15)13-11(12-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,12,13,14,15)

InChIKey

QAISFVUWGZBCDK-UHFFFAOYSA-N

Compound name

2-benzylsulfanyl-4-hydroxy-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 51
Patents: 234.0463 Da
Monoisotopic Mass: 1.6
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]+	235.053576	148.0
[M+Na]+	257.035518	157.6
[M-H]-	233.039024	150.1
[M+NH4]+	252.080123	162.5
[M+K]+	273.009458	151.5
[M+H-H2O]+	217.043560	140.6
[M+HCOO]-	279.044501	163.4
[M+CH3COO]-	293.060151	159.7
[M+Na-2H]-	255.020966	152.4
[M]+	234.04575142	148.5
[M]-	234.04684858	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe