CID 165885625

4-ethynyl-2,6-dimethoxybenzaldehyde

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

COC1=CC(=CC(=C1C=O)OC)C#C

InChI

InChI=1S/C11H10O3/c1-4-8-5-10(13-2)9(7-12)11(6-8)14-3/h1,5-7H,2-3H3

InChIKey

MMBRIUUFXZHZRU-UHFFFAOYSA-N

Compound name

4-ethynyl-2,6-dimethoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 190.06299 Da
Monoisotopic Mass: 1.6
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]+	191.070266	136.7
[M+Na]+	213.052208	148.7
[M-H]-	189.055714	139.7
[M+NH4]+	208.096813	154.8
[M+K]+	229.026148	145.6
[M+H-H2O]+	173.060250	125.4
[M+HCOO]-	235.061191	155.8
[M+CH3COO]-	249.076841	192.2
[M+Na-2H]-	211.037656	141.2
[M]+	190.06244142	135.7
[M]-	190.06353858	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.