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: 55
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	120.1
[M+Na]+	133.06238	129.9
[M-H]-	109.06589	120.0
[M+NH4]+	128.10699	140.8
[M+K]+	149.03632	128.1
[M+H-H2O]+	93.070426	110.0
[M+HCOO]-	155.07137	138.7
[M+CH3COO]-	169.08702	178.5
[M+Na-2H]-	131.04783	126.5
[M]+	110.07262	116.6
[M]-	110.07371	116.6

Literature stripe

literature stripe

Patent stripe

patents stripe