CID 29227

2-cyano-2-ethylbutyramide

Structural Information

Molecular Formula

C₇H₁₂N₂O

SMILES

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

InChI

InChI=1S/C7H12N2O/c1-3-7(4-2,5-8)6(9)10/h3-4H2,1-2H3,(H2,9,10)

InChIKey

BYVLOVMMSJVLMC-UHFFFAOYSA-N

Compound name

2-cyano-2-ethylbutanamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 47
Patents: 140.09496 Da
Monoisotopic Mass: 0.7
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]+	141.102236	133.5
[M+Na]+	163.084178	141.6
[M-H]-	139.087684	134.0
[M+NH4]+	158.128783	152.6
[M+K]+	179.058118	141.5
[M+H-H2O]+	123.092220	122.6
[M+HCOO]-	185.093161	151.9
[M+CH3COO]-	199.108811	190.4
[M+Na-2H]-	161.069626	138.2
[M]+	140.09441142	128.0
[M]-	140.09550858	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe