CID 2801041

Maybridge1_001918

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₃S

SMILES

CCOC(=O)CNC(=O)C1=C(N=CC=C1)SC

InChI

InChI=1S/C11H14N2O3S/c1-3-16-9(14)7-13-10(15)8-5-4-6-12-11(8)17-2/h4-6H,3,7H2,1-2H3,(H,13,15)

InChIKey

MIAWRLCCUGFSNL-UHFFFAOYSA-N

Compound name

ethyl 2-[(2-methylsulfanylpyridine-3-carbonyl)amino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 254.07251 Da
Monoisotopic Mass: 1.3
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]+	255.079786	155.9
[M+Na]+	277.061728	162.5
[M-H]-	253.065234	158.2
[M+NH4]+	272.106333	171.8
[M+K]+	293.035668	160.0
[M+H-H2O]+	237.069770	148.5
[M+HCOO]-	299.070711	173.2
[M+CH3COO]-	313.086361	194.5
[M+Na-2H]-	275.047176	157.5
[M]+	254.07196142	160.2
[M]-	254.07305858	160.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.