CID 12466628

Tert-butyl 2-amino-2-cyanoacetate

Structural Information

Molecular Formula

C₇H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C7H12N2O2/c1-7(2,3)11-6(10)5(9)4-8/h5H,9H2,1-3H3

InChIKey

JHQVNOCQCUQVLR-UHFFFAOYSA-N

Compound name

tert-butyl 2-amino-2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 156.08987 Da
Monoisotopic Mass: 0.2
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]+	157.097146	137.2
[M+Na]+	179.079088	145.1
[M-H]-	155.082594	137.8
[M+NH4]+	174.123693	155.7
[M+K]+	195.053028	145.9
[M+H-H2O]+	139.087130	126.1
[M+HCOO]-	201.088071	154.9
[M+CH3COO]-	215.103721	191.8
[M+Na-2H]-	177.064536	140.7
[M]+	156.08932142	132.1
[M]-	156.09041858	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe