CID 556172

1-hepten-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: 55
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	119.4
[M+Na]+	117.06747	130.8
[M+NH4]+	112.11207	124.7
[M+K]+	133.04141	121.2
[M-H]-	93.070974	112.0
[M+Na-2H]-	115.05292	121.8
[M]+	94.077701	118.1
[M]-	94.078799	118.1

Literature stripe

literature stripe

Patent stripe

patents stripe