CID 92680

57134-53-9

Structural Information

Molecular Formula

C₉H₆O₂

SMILES

C#CC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C9H6O2/c1-2-7-3-4-8-9(5-7)11-6-10-8/h1,3-5H,6H2

InChIKey

XMXCRJLWEKHZAV-UHFFFAOYSA-N

Compound name

5-ethynyl-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 105
Patents: 146.03677 Da
Monoisotopic Mass: 2.2
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]+	147.044046	124.9
[M+Na]+	169.025988	137.2
[M-H]-	145.029494	128.8
[M+NH4]+	164.070593	144.3
[M+K]+	184.999928	134.1
[M+H-H2O]+	129.034030	114.0
[M+HCOO]-	191.034971	141.9
[M+CH3COO]-	205.050621	138.5
[M+Na-2H]-	167.011436	133.0
[M]+	146.03622142	121.3
[M]-	146.03731858	121.3

Literature stripe

literature stripe

Patent stripe

patents stripe