CID 13601735

N-(2-cyanoethyl)-2-methylalanine

Structural Information

Molecular Formula

C₇H₁₂N₂O₂

SMILES

CC(C)(C(=O)O)NCCC#N

InChI

InChI=1S/C7H12N2O2/c1-7(2,6(10)11)9-5-3-4-8/h9H,3,5H2,1-2H3,(H,10,11)

InChIKey

JUSMPLVCKLEQRY-UHFFFAOYSA-N

Compound name

2-(2-cyanoethylamino)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 156.08987 Da
Monoisotopic Mass: -2.6
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]+	157.097146	136.4
[M+Na]+	179.079088	143.9
[M-H]-	155.082594	136.0
[M+NH4]+	174.123693	154.3
[M+K]+	195.053028	143.8
[M+H-H2O]+	139.087130	125.3
[M+HCOO]-	201.088071	154.2
[M+CH3COO]-	215.103721	190.4
[M+Na-2H]-	177.064536	141.5
[M]+	156.08932142	131.2
[M]-	156.09041858	131.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe