CID 74610

Oct-2-ynal

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CCCCCC#CC=O

InChI

InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h8H,2-5H2,1H3

InChIKey

DUUGWLGPIZCNLM-UHFFFAOYSA-N

Compound name

oct-2-ynal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 182
Patents: 124.08881 Da
Monoisotopic Mass: 2.8
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	124.4
[M+Na]+	147.078028	133.9
[M-H]-	123.081534	124.2
[M+NH4]+	142.122633	144.7
[M+K]+	163.051968	131.9
[M+H-H2O]+	107.086070	114.2
[M+HCOO]-	169.087011	142.7
[M+CH3COO]-	183.102661	180.6
[M+Na-2H]-	145.063476	130.3
[M]+	124.08826142	121.2
[M]-	124.08935858	121.2

Literature stripe

literature stripe

Patent stripe

patents stripe