CID 11040651

Hept-5-ynal

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

CC#CCCCC=O

InChI

InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h7H,4-6H2,1H3

InChIKey

DQNOBCJGUXBBBF-UHFFFAOYSA-N

Compound name

hept-5-ynal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
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	122.3
[M+Na]+	133.06238	133.3
[M+NH4]+	128.10699	127.1
[M+K]+	149.03632	124.1
[M-H]-	109.06589	114.4
[M+Na-2H]-	131.04783	124.2
[M]+	110.07262	120.7
[M]-	110.07371	120.7

Literature stripe

literature stripe

Patent stripe

patents stripe