CID 10953495

Oct-7-ynal

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C#CCCCCCC=O

InChI

InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h1,8H,3-7H2

InChIKey

OEPKOGKYPMWNSI-UHFFFAOYSA-N

Compound name

oct-7-ynal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 124.08881 Da
Monoisotopic Mass: 1.7
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]+	125.096086	123.8
[M+Na]+	147.078028	133.1
[M-H]-	123.081534	123.5
[M+NH4]+	142.122633	144.0
[M+K]+	163.051968	131.1
[M+H-H2O]+	107.086070	113.5
[M+HCOO]-	169.087011	142.0
[M+CH3COO]-	183.102661	181.8
[M+Na-2H]-	145.063476	129.7
[M]+	124.08826142	120.8
[M]-	124.08935858	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe