CID 3616421

4-ethynyl-1,2-dimethoxybenzene

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

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

InChI

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

InChIKey

UWSHHXXCHBLOFO-UHFFFAOYSA-N

Compound name

4-ethynyl-1,2-dimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 233
Patents: 162.06808 Da
Monoisotopic Mass: 1.7
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	142.8
[M-H]-	161.06080	134.1
[M+NH4]+	180.10190	150.3
[M+K]+	201.03124	139.8
[M+H-H2O]+	145.06534	120.2
[M+HCOO]-	207.06628	150.4
[M+CH3COO]-	221.08193	187.4
[M+Na-2H]-	183.04275	136.9
[M]+	162.06753	129.0
[M]-	162.06863	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe