CID 54395407

221148-38-5

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: 52
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	135.0
[M+Na]+	201.03223	145.8
[M-H]-	177.03573	136.2
[M+NH4]+	196.07683	153.1
[M+K]+	217.00617	142.1
[M+H-H2O]+	161.04027	122.8
[M+HCOO]-	223.04121	152.4
[M+CH3COO]-	237.05686	186.9
[M+Na-2H]-	199.01768	139.4
[M]+	178.04246	129.8
[M]-	178.04356	129.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe