CID 138948

4-methyl-1-pentyne

Structural Information

Molecular Formula

C₆H₁₀

SMILES

CC(C)CC#C

InChI

InChI=1S/C6H10/c1-4-5-6(2)3/h1,6H,5H2,2-3H3

InChIKey

OXRWICUICBZVAE-UHFFFAOYSA-N

Compound name

4-methylpent-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4263
Patents: 82.07825 Da
Monoisotopic Mass: 2.1
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]+	83.085526	115.5
[M+Na]+	105.06747	126.8
[M+NH4]+	100.11207	121.1
[M+K]+	121.04141	118.2
[M-H]-	81.070974	108.2
[M+Na-2H]-	103.05292	117.9
[M]+	82.077701	114.2
[M]-	82.078799	114.2

Literature stripe

literature stripe

Patent stripe

patents stripe