CID 79017035

4-fluoro-3-(pyrrolidin-1-yl)benzoic acid hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₂FNO₂

SMILES

C1CCN(C1)C2=C(C=CC(=C2)C(=O)O)F

InChI

InChI=1S/C11H12FNO2/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)

InChIKey

XDAPQBAHLQHRKW-UHFFFAOYSA-N

Compound name

4-fluoro-3-pyrrolidin-1-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 209.0852 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]+	210.092476	143.6
[M+Na]+	232.074418	150.8
[M-H]-	208.077924	146.4
[M+NH4]+	227.119023	162.1
[M+K]+	248.048358	147.7
[M+H-H2O]+	192.082460	136.0
[M+HCOO]-	254.083401	162.7
[M+CH3COO]-	268.099051	182.6
[M+Na-2H]-	230.059866	145.1
[M]+	209.08465142	139.5
[M]-	209.08574858	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.