CID 3024452

Brn 5555845

Structural Information

Molecular Formula

C₉H₁₃N₃O₂S

SMILES

CN(C)C1=CC(=NC=N1)SCC(=O)OC

InChI

InChI=1S/C9H13N3O2S/c1-12(2)7-4-8(11-6-10-7)15-5-9(13)14-3/h4,6H,5H2,1-3H3

InChIKey

PWVNTHYOOOZHCN-UHFFFAOYSA-N

Compound name

methyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.07285 Da
Monoisotopic Mass: 1.4
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]+	228.08013	149.1
[M+Na]+	250.06207	160.0
[M+NH4]+	245.10667	156.1
[M+K]+	266.03601	153.2
[M-H]-	226.06557	150.1
[M+Na-2H]-	248.04752	154.4
[M]+	227.07230	151.2
[M]-	227.07340	151.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.