CID 53434126

1-ethoxy-3-ethynylbenzene

Structural Information

Molecular Formula

C₁₀H₁₀O

SMILES

CCOC1=CC=CC(=C1)C#C

InChI

InChI=1S/C10H10O/c1-3-9-6-5-7-10(8-9)11-4-2/h1,5-8H,4H2,2H3

InChIKey

GXHPKYAAABZZRJ-UHFFFAOYSA-N

Compound name

1-ethoxy-3-ethynylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 146.07317 Da
Monoisotopic Mass: 2.5
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	129.6
[M+Na]+	169.062388	140.4
[M-H]-	145.065894	132.1
[M+NH4]+	164.106993	149.0
[M+K]+	185.036328	136.6
[M+H-H2O]+	129.070430	118.4
[M+HCOO]-	191.071371	148.4
[M+CH3COO]-	205.087021	184.6
[M+Na-2H]-	167.047836	135.8
[M]+	146.07262142	125.6
[M]-	146.07371858	125.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe