CID 589715

16017-24-6

Structural Information

Molecular Formula

C₁₀H₁₀O

SMILES

CC1=CC=C(C=C1)C#CCO

InChI

InChI=1S/C10H10O/c1-9-4-6-10(7-5-9)3-2-8-11/h4-7,11H,8H2,1H3

InChIKey

RASSCMVYTLTTPK-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)prop-2-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 146.07317 Da
Monoisotopic Mass: 1.8
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]+	147.080446	132.0
[M+Na]+	169.062388	142.6
[M-H]-	145.065894	133.4
[M+NH4]+	164.106993	150.9
[M+K]+	185.036328	138.1
[M+H-H2O]+	129.070430	121.2
[M+HCOO]-	191.071371	149.5
[M+CH3COO]-	205.087021	181.0
[M+Na-2H]-	167.047836	137.6
[M]+	146.07262142	126.2
[M]-	146.07371858	126.2

Literature stripe

literature stripe

Patent stripe

patents stripe