CID 24844506

Methyl 3-(2-mercaptomethylpropionamido)picolinate

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₃S

SMILES

CC(C)(C(=O)NC1=C(N=CC=C1)C(=O)OC)S

InChI

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

InChIKey

OPLNHZGEGMAXRC-UHFFFAOYSA-N

Compound name

methyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 254.07251 Da
Monoisotopic Mass: 1.7
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]+	255.079786	156.4
[M+Na]+	277.061728	163.2
[M-H]-	253.065234	158.9
[M+NH4]+	272.106333	172.3
[M+K]+	293.035668	161.3
[M+H-H2O]+	237.069770	149.6
[M+HCOO]-	299.070711	172.1
[M+CH3COO]-	313.086361	194.8
[M+Na-2H]-	275.047176	158.8
[M]+	254.07196142	160.2
[M]-	254.07305858	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe