CID 63641298

935475-82-4

Structural Information

Molecular Formula

C₉H₄F₂O₂

SMILES

C1=CC(=C(C=C1C#CC(=O)O)F)F

InChI

InChI=1S/C9H4F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,(H,12,13)

InChIKey

FEQWPKHIEVIROK-UHFFFAOYSA-N

Compound name

3-(3,4-difluorophenyl)prop-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 182.01793 Da
Monoisotopic Mass: 2.2
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]+	183.02521	132.4
[M+Na]+	205.00715	143.8
[M-H]-	181.01065	131.5
[M+NH4]+	200.05175	149.7
[M+K]+	220.98109	139.4
[M+H-H2O]+	165.01519	119.9
[M+HCOO]-	227.01613	147.7
[M+CH3COO]-	241.03178	186.0
[M+Na-2H]-	202.99260	135.6
[M]+	182.01738	124.4
[M]-	182.01848	124.4

Literature stripe

literature stripe

Patent stripe

patents stripe