CID 144524

4-ethyl-2-hexynal

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CCC(CC)C#CC=O

InChI

InChI=1S/C8H12O/c1-3-8(4-2)6-5-7-9/h7-8H,3-4H2,1-2H3

InChIKey

XZYAPQCJDYFPBN-UHFFFAOYSA-N

Compound name

4-ethylhex-2-ynal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 124.08881 Da
Monoisotopic Mass: 2.6
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]+	125.096086	125.6
[M+Na]+	147.078028	134.9
[M-H]-	123.081534	125.5
[M+NH4]+	142.122633	145.9
[M+K]+	163.051968	133.2
[M+H-H2O]+	107.086070	115.5
[M+HCOO]-	169.087011	143.0
[M+CH3COO]-	183.102661	181.3
[M+Na-2H]-	145.063476	130.3
[M]+	124.08826142	121.8
[M]-	124.08935858	121.8

Literature stripe

literature stripe

Patent stripe

patents stripe