CID 98123

Ethyl 2-cyano-3-methylpentanoate

Structural Information

Molecular Formula

C₉H₁₅NO₂

SMILES

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

InChI

InChI=1S/C9H15NO2/c1-4-7(3)8(6-10)9(11)12-5-2/h7-8H,4-5H2,1-3H3

InChIKey

INPSAVANRKDAJY-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-3-methylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 169.11028 Da
Monoisotopic Mass: 2.3
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]+	170.11756	137.6
[M+Na]+	192.09950	146.3
[M+NH4]+	187.14410	141.1
[M+K]+	208.07344	139.3
[M-H]-	168.10300	129.2
[M+Na-2H]-	190.08495	137.8
[M]+	169.10973	135.4
[M]-	169.11083	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe