CID 76526

N-(2-cyanoethyl)glycine

Structural Information

Molecular Formula

C₅H₈N₂O₂

SMILES

C(CNCC(=O)O)C#N

InChI

InChI=1S/C5H8N2O2/c6-2-1-3-7-4-5(8)9/h7H,1,3-4H2,(H,8,9)

InChIKey

KZUBZCHAWPDYQX-UHFFFAOYSA-N

Compound name

2-(2-cyanoethylamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 182
Patents: 128.05858 Da
Monoisotopic Mass: -3.2
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	125.1
[M+Na]+	151.047798	133.2
[M-H]-	127.051304	124.8
[M+NH4]+	146.092403	144.0
[M+K]+	167.021738	133.0
[M+H-H2O]+	111.055840	113.8
[M+HCOO]-	173.056781	145.0
[M+CH3COO]-	187.072431	184.7
[M+Na-2H]-	149.033246	130.9
[M]+	128.05803142	119.9
[M]-	128.05912858	119.9

Literature stripe

literature stripe

Patent stripe

patents stripe