CID 4661321

171290-52-1

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

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

InChI

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

InChIKey

HUSBBWQIJMRKLI-UHFFFAOYSA-N

Compound name

1-ethynyl-3,5-dimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 332
Patents: 162.06808 Da
Monoisotopic Mass: 2.1
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]+	163.07536	131.3
[M+Na]+	185.05730	144.6
[M+NH4]+	180.10190	136.5
[M+K]+	201.03124	135.2
[M-H]-	161.06080	125.6
[M+Na-2H]-	183.04275	135.6
[M]+	162.06753	130.8
[M]-	162.06863	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe