CID 11768698

(pent-4-yn-2-yl)benzene

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: 23
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]+	145.101176	132.9
[M+Na]+	167.083118	142.3
[M-H]-	143.086624	134.9
[M+NH4]+	162.127723	152.0
[M+K]+	183.057058	138.0
[M+H-H2O]+	127.091160	121.5
[M+HCOO]-	189.092101	150.2
[M+CH3COO]-	203.107751	185.4
[M+Na-2H]-	165.068566	138.0
[M]+	144.09335142	127.0
[M]-	144.09444858	127.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe