CID 28567047

Methyl 2-((cyanomethyl)amino)acetate

Structural Information

Molecular Formula

C₅H₈N₂O₂

SMILES

COC(=O)CNCC#N

InChI

InChI=1S/C5H8N2O2/c1-9-5(8)4-7-3-2-6/h7H,3-4H2,1H3

InChIKey

OJYJSOKMXFZINL-UHFFFAOYSA-N

Compound name

methyl 2-(cyanomethylamino)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 128.05858 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]+	129.065856	123.9
[M+Na]+	151.047798	132.4
[M-H]-	127.051304	124.8
[M+NH4]+	146.092403	143.5
[M+K]+	167.021738	133.1
[M+H-H2O]+	111.055840	112.5
[M+HCOO]-	173.056781	145.1
[M+CH3COO]-	187.072431	186.5
[M+Na-2H]-	149.033246	130.3
[M]+	128.05803142	120.4
[M]-	128.05912858	120.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.