CID 14445623

N-(cyanomethyl)glycine

Structural Information

Molecular Formula

C₄H₆N₂O₂

SMILES

C(C#N)NCC(=O)O

InChI

InChI=1S/C4H6N2O2/c5-1-2-6-3-4(7)8/h6H,2-3H2,(H,7,8)

InChIKey

QGLKBDIZFCYGIX-UHFFFAOYSA-N

Compound name

2-(cyanomethylamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 114.04293 Da
Monoisotopic Mass: -3.1
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]+	115.050206	121.2
[M+Na]+	137.032148	129.6
[M-H]-	113.035654	121.0
[M+NH4]+	132.076753	140.6
[M+K]+	153.006088	129.7
[M+H-H2O]+	97.040190	110.1
[M+HCOO]-	159.041131	141.3
[M+CH3COO]-	173.056781	182.0
[M+Na-2H]-	135.017596	127.4
[M]+	114.04238142	115.6
[M]-	114.04347858	115.6

Literature stripe

literature stripe

Patent stripe

patents stripe