CID 135412048

Methyl 2-((4-hydroxy-6-methylpyrimidin-2-yl)thio)acetate

Structural Information

Molecular Formula

C₈H₁₀N₂O₃S

SMILES

CC1=CC(=O)NC(=N1)SCC(=O)OC

InChI

InChI=1S/C8H10N2O3S/c1-5-3-6(11)10-8(9-5)14-4-7(12)13-2/h3H,4H2,1-2H3,(H,9,10,11)

InChIKey

NDOORHZZKWHUSR-UHFFFAOYSA-N

Compound name

methyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 214.04121 Da
Monoisotopic Mass: 0.5
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]+	215.048486	142.7
[M+Na]+	237.030428	152.2
[M-H]-	213.033934	143.0
[M+NH4]+	232.075033	158.9
[M+K]+	253.004368	149.0
[M+H-H2O]+	197.038470	136.0
[M+HCOO]-	259.039411	158.2
[M+CH3COO]-	273.055061	181.8
[M+Na-2H]-	235.015876	145.1
[M]+	214.04066142	146.4
[M]-	214.04175858	146.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.