CID 53970358

4-ethynyl-benzeneacetic acid methyl ester

Structural Information

Molecular Formula

C₁₁H₁₀O₂

SMILES

COC(=O)CC1=CC=C(C=C1)C#C

InChI

InChI=1S/C11H10O2/c1-3-9-4-6-10(7-5-9)8-11(12)13-2/h1,4-7H,8H2,2H3

InChIKey

JREQRTIHRUYCFD-UHFFFAOYSA-N

Compound name

methyl 2-(4-ethynylphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 174.06808 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]+	175.07536	136.6
[M+Na]+	197.05730	149.2
[M+NH4]+	192.10190	141.3
[M+K]+	213.03124	139.9
[M-H]-	173.06080	130.4
[M+Na-2H]-	195.04275	140.4
[M]+	174.06753	135.8
[M]-	174.06863	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe