CID 29433

19115-30-1

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

COC1=CC=C(C=C1)C(C#C)O

InChI

InChI=1S/C10H10O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h1,4-7,10-11H,2H3

InChIKey

NJWJWMOLQUOFJR-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)prop-2-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 158
Patents: 162.06808 Da
Monoisotopic Mass: 1.3
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]+	163.075356	135.1
[M+Na]+	185.057298	145.1
[M-H]-	161.060804	136.3
[M+NH4]+	180.101903	153.0
[M+K]+	201.031238	141.5
[M+H-H2O]+	145.065340	123.9
[M+HCOO]-	207.066281	151.8
[M+CH3COO]-	221.081931	184.7
[M+Na-2H]-	183.042746	139.4
[M]+	162.06753142	130.0
[M]-	162.06862858	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe