CID 3021532

89665-74-7

Structural Information

Molecular Formula

C₉H₁₃N₃O₂S

SMILES

C1COCCN1CC2=CNC(=S)NC2=O

InChI

InChI=1S/C9H13N3O2S/c13-8-7(5-10-9(15)11-8)6-12-1-3-14-4-2-12/h5H,1-4,6H2,(H2,10,11,13,15)

InChIKey

BGEPLLSIVTXHKF-UHFFFAOYSA-N

Compound name

5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.07285 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]+	228.08013	148.4
[M+Na]+	250.06207	156.2
[M-H]-	226.06557	148.8
[M+NH4]+	245.10667	160.2
[M+K]+	266.03601	151.4
[M+H-H2O]+	210.07011	140.5
[M+HCOO]-	272.07105	158.2
[M+CH3COO]-	286.08670	158.5
[M+Na-2H]-	248.04752	151.1
[M]+	227.07230	144.3
[M]-	227.07340	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe