CID 54395407

(3-fluoro-phenyl)-propynoic acid methyl ester

Structural Information

Molecular Formula

C₁₀H₇FO₂

SMILES

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

InChI

InChI=1S/C10H7FO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-4,7H,1H3

InChIKey

VJOULIAYOSQMCR-UHFFFAOYSA-N

Compound name

methyl 3-(3-fluorophenyl)prop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 178.04301 Da
Monoisotopic Mass: 2.5
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	137.9
[M+Na]+	201.03223	150.0
[M+NH4]+	196.07683	142.0
[M+K]+	217.00617	140.6
[M-H]-	177.03573	130.0
[M+Na-2H]-	199.01768	141.0
[M]+	178.04246	136.5
[M]-	178.04356	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe