CID 11768698

Pent-4-yn-2-ylbenzene

Structural Information

Molecular Formula

C₁₁H₁₂

SMILES

CC(CC#C)C1=CC=CC=C1

InChI

InChI=1S/C11H12/c1-3-7-10(2)11-8-5-4-6-9-11/h1,4-6,8-10H,7H2,2H3

InChIKey

AUIWPPHOKHFQMB-UHFFFAOYSA-N

Compound name

pent-4-yn-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 144.0939 Da
Monoisotopic Mass: 3.7
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]+	145.10118	132.5
[M+Na]+	167.08312	145.5
[M+NH4]+	162.12772	138.5
[M+K]+	183.05706	135.2
[M-H]-	143.08662	127.4
[M+Na-2H]-	165.06857	137.4
[M]+	144.09335	132.2
[M]-	144.09445	132.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe