CID 522996

1-pentyne, 3-ethyl-3-methyl-

Structural Information

Molecular Formula

C₈H₁₄

SMILES

CCC(C)(CC)C#C

InChI

InChI=1S/C8H14/c1-5-8(4,6-2)7-3/h1H,6-7H2,2-4H3

InChIKey

OVNWORSPZLORHV-UHFFFAOYSA-N

Compound name

3-ethyl-3-methylpent-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 110.10955 Da
Monoisotopic Mass: 3.3
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]+	111.11683	123.9
[M+Na]+	133.09877	134.8
[M+NH4]+	128.14337	129.1
[M+K]+	149.07271	126.1
[M-H]-	109.10227	116.1
[M+Na-2H]-	131.08422	126.0
[M]+	110.10900	122.4
[M]-	110.11010	122.4

Literature stripe

literature stripe

Patent stripe

patents stripe