CID 220544

4-ethyl-4-formyloctanenitrile

Structural Information

Molecular Formula

C₁₁H₁₉NO

SMILES

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

InChI

InChI=1S/C11H19NO/c1-3-5-7-11(4-2,10-13)8-6-9-12/h10H,3-8H2,1-2H3

InChIKey

KBJKNUWIYZFLGT-UHFFFAOYSA-N

Compound name

4-ethyl-4-formyloctanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 181.14667 Da
Monoisotopic Mass: 2.4
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]+	182.153946	142.7
[M+Na]+	204.135888	150.6
[M-H]-	180.139394	143.2
[M+NH4]+	199.180493	161.1
[M+K]+	220.109828	149.2
[M+H-H2O]+	164.143930	131.6
[M+HCOO]-	226.144871	160.7
[M+CH3COO]-	240.160521	196.9
[M+Na-2H]-	202.121336	147.8
[M]+	181.14612142	141.0
[M]-	181.14721858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.