CID 136716

3-hexyne, 2,5-dimethyl-

Structural Information

Molecular Formula

C₈H₁₄

SMILES

CC(C)C#CC(C)C

InChI

InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h7-8H,1-4H3

InChIKey

OVJGYUVBHOVELE-UHFFFAOYSA-N

Compound name

2,5-dimethylhex-3-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 861
Patents: 110.10955 Da
Monoisotopic Mass: 2.9
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	134.5
[M+NH4]+	128.14337	129.1
[M+K]+	149.07271	126.2
[M-H]-	109.10227	116.3
[M+Na-2H]-	131.08422	125.5
[M]+	110.10900	122.4
[M]-	110.11010	122.4

Literature stripe

literature stripe

Patent stripe

patents stripe