CID 86637579

Methyl 3-ethynyl-4-methoxybenzoate

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

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

InChI

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

InChIKey

GAGKPNGQRGLZHT-UHFFFAOYSA-N

Compound name

methyl 3-ethynyl-4-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 190.06299 Da
Monoisotopic Mass: 2.0
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]+	191.07027	137.9
[M+Na]+	213.05221	150.4
[M+NH4]+	208.09681	142.1
[M+K]+	229.02615	141.9
[M-H]-	189.05571	131.3
[M+Na-2H]-	211.03766	141.2
[M]+	190.06244	137.0
[M]-	190.06354	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe