CID 452954

125057-04-7

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₃S

SMILES

C1=CC=C(C=C1)SC2=CC(=NC(=O)N2COCCO)N

InChI

InChI=1S/C13H15N3O3S/c14-11-8-12(20-10-4-2-1-3-5-10)16(13(18)15-11)9-19-7-6-17/h1-5,8,17H,6-7,9H2,(H2,14,15,18)

InChIKey

QLLBSOSMKJRSDB-UHFFFAOYSA-N

Compound name

4-amino-1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 293.0834 Da
Monoisotopic Mass: 0.4
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]+	294.09068	163.8
[M+Na]+	316.07262	172.4
[M-H]-	292.07612	166.5
[M+NH4]+	311.11722	176.0
[M+K]+	332.04656	166.9
[M+H-H2O]+	276.08066	155.1
[M+HCOO]-	338.08160	180.4
[M+CH3COO]-	352.09725	198.9
[M+Na-2H]-	314.05807	166.6
[M]+	293.08285	166.7
[M]-	293.08395	166.7

Literature stripe

literature stripe

Patent stripe

patents stripe