CID 77923

1-phenyl-1-pentyne

Structural Information

Molecular Formula

C₁₁H₁₂

SMILES

CCCC#CC1=CC=CC=C1

InChI

InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3H2,1H3

InChIKey

DEGIOKWPYFOHGH-UHFFFAOYSA-N

Compound name

pent-1-ynylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 610
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	132.8
[M+Na]+	167.08312	146.2
[M+NH4]+	162.12772	138.9
[M+K]+	183.05706	135.1
[M-H]-	143.08662	127.9
[M+Na-2H]-	165.06857	138.0
[M]+	144.09335	132.7
[M]-	144.09445	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe