CID 154814322

Methyl 2-ethynyl-6-fluorobenzoate

Structural Information

Molecular Formula

C₁₀H₇FO₂

SMILES

COC(=O)C1=C(C=CC=C1F)C#C

InChI

InChI=1S/C10H7FO2/c1-3-7-5-4-6-8(11)9(7)10(12)13-2/h1,4-6H,2H3

InChIKey

ALDGLNAULODBFO-UHFFFAOYSA-N

Compound name

methyl 2-ethynyl-6-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 178.04301 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]+	179.05029	136.4
[M+Na]+	201.03223	148.8
[M+NH4]+	196.07683	140.5
[M+K]+	217.00617	139.7
[M-H]-	177.03573	128.6
[M+Na-2H]-	199.01768	139.4
[M]+	178.04246	135.1
[M]-	178.04356	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe