CID 136709

2-methyl-1-penten-3-yne

Structural Information

Molecular Formula

C₆H₈

SMILES

CC#CC(=C)C

InChI

InChI=1S/C6H8/c1-4-5-6(2)3/h2H2,1,3H3

InChIKey

KGIABMDFILVKGN-UHFFFAOYSA-N

Compound name

2-methylpent-1-en-3-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 122
Patents: 80.0626 Da
Monoisotopic Mass: 2.5
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]+	81.069876	115.7
[M+Na]+	103.05182	127.0
[M+NH4]+	98.096423	121.0
[M+K]+	119.02576	118.3
[M-H]-	79.055324	108.1
[M+Na-2H]-	101.03727	118.0
[M]+	80.062051	114.2
[M]-	80.063149	114.2

Literature stripe

literature stripe

Patent stripe

patents stripe