CID 57307570

4-(but-3-yn-1-yl)phenol

Structural Information

Molecular Formula

C₁₀H₁₀O

SMILES

C#CCCC1=CC=C(C=C1)O

InChI

InChI=1S/C10H10O/c1-2-3-4-9-5-7-10(11)8-6-9/h1,5-8,11H,3-4H2

InChIKey

OYAXHGIZERQVPB-UHFFFAOYSA-N

Compound name

4-but-3-ynylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 146.07317 Da
Monoisotopic Mass: 2.6
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	131.4
[M+Na]+	169.06239	141.8
[M-H]-	145.06589	132.6
[M+NH4]+	164.10699	150.1
[M+K]+	185.03633	137.2
[M+H-H2O]+	129.07043	120.5
[M+HCOO]-	191.07137	148.8
[M+CH3COO]-	205.08702	182.2
[M+Na-2H]-	167.04784	137.0
[M]+	146.07262	125.7
[M]-	146.07372	125.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe