CID 254668

Ethyl 2-cyano-3-methylbutanoate

Structural Information

Molecular Formula

C₈H₁₃NO₂

SMILES

CCOC(=O)C(C#N)C(C)C

InChI

InChI=1S/C8H13NO2/c1-4-11-8(10)7(5-9)6(2)3/h6-7H,4H2,1-3H3

InChIKey

UYXJMUDYWSXOTJ-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 155.09464 Da
Monoisotopic Mass: 1.7
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]+	156.10192	133.7
[M+Na]+	178.08386	142.5
[M+NH4]+	173.12846	137.3
[M+K]+	194.05780	135.7
[M-H]-	154.08736	125.3
[M+Na-2H]-	176.06931	134.0
[M]+	155.09409	131.4
[M]-	155.09519	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe