CID 57276809

4-(but-3-yn-1-yl)-1,2-dimethoxybenzene

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

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

InChI

InChI=1S/C12H14O2/c1-4-5-6-10-7-8-11(13-2)12(9-10)14-3/h1,7-9H,5-6H2,2-3H3

InChIKey

AFDQRYKRAOPERY-UHFFFAOYSA-N

Compound name

4-but-3-ynyl-1,2-dimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 190.09938 Da
Monoisotopic Mass: 2.3
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]+	191.10666	139.4
[M+Na]+	213.08860	150.2
[M-H]-	189.09210	141.9
[M+NH4]+	208.13320	157.5
[M+K]+	229.06254	146.6
[M+H-H2O]+	173.09664	127.9
[M+HCOO]-	235.09758	157.9
[M+CH3COO]-	249.11323	192.8
[M+Na-2H]-	211.07405	144.1
[M]+	190.09883	137.8
[M]-	190.09993	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe