CID 75755

3-heptyne

Structural Information

Molecular Formula

C₇H₁₂

SMILES

CCCC#CCC

InChI

InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-5H2,1-2H3

InChIKey

KLYHSJRCIZOUHE-UHFFFAOYSA-N

Compound name

hept-3-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4616
Patents: 96.0939 Da
Monoisotopic Mass: 2.8
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]+	97.101176	118.1
[M+Na]+	119.08312	127.8
[M-H]-	95.086624	118.2
[M+NH4]+	114.12772	139.6
[M+K]+	135.05706	126.2
[M+H-H2O]+	79.091160	108.3
[M+HCOO]-	141.09210	136.4
[M+CH3COO]-	155.10775	177.1
[M+Na-2H]-	117.06857	124.7
[M]+	96.093351	114.0
[M]-	96.094449	114.0

Literature stripe

literature stripe

Patent stripe

patents stripe