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: 1025
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]+	111.116826	124.4
[M+Na]+	133.098768	133.2
[M-H]-	109.102274	124.4
[M+NH4]+	128.143373	145.2
[M+K]+	149.072708	132.0
[M+H-H2O]+	93.106810	114.4
[M+HCOO]-	155.107751	140.5
[M+CH3COO]-	169.123401	181.3
[M+Na-2H]-	131.084216	127.9
[M]+	110.10900142	119.3
[M]-	110.11009858	119.3

Literature stripe

literature stripe

Patent stripe

patents stripe