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]+	228.080126	148.3
[M+Na]+	250.062068	156.0
[M-H]-	226.065574	150.9
[M+NH4]+	245.106673	164.7
[M+K]+	266.036008	154.9
[M+H-H2O]+	210.070110	140.3
[M+HCOO]-	272.071051	166.1
[M+CH3COO]-	286.086701	193.2
[M+Na-2H]-	248.047516	151.2
[M]+	227.07230142	153.6
[M]-	227.07339858	153.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.