CID 45489849

100453-11-0

Structural Information

Molecular Formula

C₁₂H₂₁NO₂

SMILES

CCCC(C)C(CC)(C#N)C(=O)OCC

InChI

InChI=1S/C12H21NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h10H,5-8H2,1-4H3

InChIKey

FOGOQVLUCORCHH-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-2-ethyl-3-methylhexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 211.15723 Da
Monoisotopic Mass: 3.5
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]+	212.164506	151.0
[M+Na]+	234.146448	158.1
[M-H]-	210.149954	151.5
[M+NH4]+	229.191053	168.2
[M+K]+	250.120388	157.8
[M+H-H2O]+	194.154490	139.7
[M+HCOO]-	256.155431	167.2
[M+CH3COO]-	270.171081	202.1
[M+Na-2H]-	232.131896	153.4
[M]+	211.15668142	149.6
[M]-	211.15777858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe