CID 15954380

Chembl162314

Structural Information

Molecular Formula

C₇H₁₀N₂O₃S

SMILES

C1=CN(C(=O)NC1=S)COCCO

InChI

InChI=1S/C7H10N2O3S/c10-3-4-12-5-9-2-1-6(13)8-7(9)11/h1-2,10H,3-5H2,(H,8,11,13)

InChIKey

JXIZGYHLIRQJCU-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethoxymethyl)-4-sulfanylidenepyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 202.04121 Da
Monoisotopic Mass: -0.9
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]+	203.04849	138.9
[M+Na]+	225.03043	148.7
[M-H]-	201.03393	137.8
[M+NH4]+	220.07503	154.9
[M+K]+	241.00437	144.2
[M+H-H2O]+	185.03847	132.5
[M+HCOO]-	247.03941	154.3
[M+CH3COO]-	261.05506	176.2
[M+Na-2H]-	223.01588	142.4
[M]+	202.04066	141.1
[M]-	202.04176	141.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.