CID 11423652

Methyl 3-[(cyanomethyl)amino]propanoate

Structural Information

Molecular Formula

C₆H₁₀N₂O₂

SMILES

COC(=O)CCNCC#N

InChI

InChI=1S/C6H10N2O2/c1-10-6(9)2-4-8-5-3-7/h8H,2,4-5H2,1H3

InChIKey

LHYHUMYUAVSYTO-UHFFFAOYSA-N

Compound name

methyl 3-(cyanomethylamino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 142.07423 Da
Monoisotopic Mass: -0.6
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]+	143.08151	127.9
[M+Na]+	165.06345	136.0
[M-H]-	141.06695	128.6
[M+NH4]+	160.10805	147.0
[M+K]+	181.03739	136.4
[M+H-H2O]+	125.07149	116.3
[M+HCOO]-	187.07243	148.8
[M+CH3COO]-	201.08808	189.2
[M+Na-2H]-	163.04890	133.8
[M]+	142.07368	124.7
[M]-	142.07478	124.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe