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: 28
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]+	125.09609	123.8
[M+Na]+	147.07803	133.1
[M-H]-	123.08153	123.5
[M+NH4]+	142.12263	144.0
[M+K]+	163.05197	131.1
[M+H-H2O]+	107.08607	113.5
[M+HCOO]-	169.08701	142.0
[M+CH3COO]-	183.10266	181.8
[M+Na-2H]-	145.06348	129.7
[M]+	124.08826	120.8
[M]-	124.08936	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe