CID 12349932

Methyl 2-cyano-2-propylpentanoate

Structural Information

Molecular Formula

C₁₀H₁₇NO₂

SMILES

CCCC(CCC)(C#N)C(=O)OC

InChI

InChI=1S/C10H17NO2/c1-4-6-10(8-11,7-5-2)9(12)13-3/h4-7H2,1-3H3

InChIKey

MFPLOZTTYKIUQU-UHFFFAOYSA-N

Compound name

methyl 2-cyano-2-propylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 183.12593 Da
Monoisotopic Mass: 2.7
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]+	184.13321	141.7
[M+Na]+	206.11515	150.4
[M+NH4]+	201.15975	145.0
[M+K]+	222.08909	142.9
[M-H]-	182.11865	133.0
[M+Na-2H]-	204.10060	142.1
[M]+	183.12538	139.4
[M]-	183.12648	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe