CID 575462

4-phenylbut-3-yn-1-ol

Structural Information

Molecular Formula

C₁₀H₁₀O

SMILES

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

InChI

InChI=1S/C10H10O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,5,9H2

InChIKey

IBHSROAJVVUWSC-UHFFFAOYSA-N

Compound name

4-phenylbut-3-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 146.07317 Da
Monoisotopic Mass: 1.9
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]+	147.08045	132.7
[M+Na]+	169.06239	142.4
[M-H]-	145.06589	133.6
[M+NH4]+	164.10699	151.3
[M+K]+	185.03633	137.8
[M+H-H2O]+	129.07043	121.6
[M+HCOO]-	191.07137	150.2
[M+CH3COO]-	205.08702	180.0
[M+Na-2H]-	167.04784	138.9
[M]+	146.07262	126.5
[M]-	146.07372	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe