CID 11355455

6-heptynal

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

C#CCCCCC=O

InChI

InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h1,7H,3-6H2

InChIKey

UIRZQOFYQKICOZ-UHFFFAOYSA-N

Compound name

hept-6-ynal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 123
Patents: 110.073166 Da
Monoisotopic Mass: 1.1
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]+	111.08044	122.2
[M+Na]+	133.06238	133.2
[M+NH4]+	128.10699	126.9
[M+K]+	149.03632	124.0
[M-H]-	109.06589	114.3
[M+Na-2H]-	131.04783	124.1
[M]+	110.07262	120.6
[M]-	110.07371	120.6

Literature stripe

literature stripe

Patent stripe

patents stripe