CID 556172

Hept-1-en-6-yne

Structural Information

Molecular Formula

C₇H₁₀

SMILES

C=CCCCC#C

InChI

InChI=1S/C7H10/c1-3-5-7-6-4-2/h1,4H,2,5-7H2

InChIKey

SPWJYVWGTHWHOX-UHFFFAOYSA-N

Compound name

hept-1-en-6-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 108
Patents: 94.07825 Da
Monoisotopic Mass: 2.4
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]+	95.085526	117.3
[M+Na]+	117.067468	127.0
[M-H]-	93.070974	117.2
[M+NH4]+	112.112073	138.6
[M+K]+	133.041408	124.8
[M+H-H2O]+	77.075510	107.4
[M+HCOO]-	139.076451	135.6
[M+CH3COO]-	153.092101	177.4
[M+Na-2H]-	115.052916	123.7
[M]+	94.07770142	112.6
[M]-	94.07879858	112.6

Literature stripe

literature stripe

Patent stripe

patents stripe