CID 2824807

Ccg-46539

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₃S

SMILES

CCOC(=O)CNC(=O)CSC1=NC=CC=N1

InChI

InChI=1S/C10H13N3O3S/c1-2-16-9(15)6-13-8(14)7-17-10-11-4-3-5-12-10/h3-5H,2,6-7H2,1H3,(H,13,14)

InChIKey

ZQBJLZOAHDZFOX-UHFFFAOYSA-N

Compound name

ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 255.06776 Da
Monoisotopic Mass: 0.7
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]+	256.075036	155.3
[M+Na]+	278.056978	161.5
[M-H]-	254.060484	155.9
[M+NH4]+	273.101583	169.5
[M+K]+	294.030918	159.1
[M+H-H2O]+	238.065020	147.1
[M+HCOO]-	300.065961	171.8
[M+CH3COO]-	314.081611	193.0
[M+Na-2H]-	276.042426	158.2
[M]+	255.06721142	159.3
[M]-	255.06830858	159.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.