CID 15047268

319-72-2

Structural Information

Molecular Formula

C₁₂H₁₂FNO₂

SMILES

C1=CC2=C(C=C1F)C(=CN2)CCCC(=O)O

InChI

InChI=1S/C12H12FNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)

InChIKey

IJAVCLNGRFTCBG-UHFFFAOYSA-N

Compound name

4-(5-fluoro-1H-indol-3-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 221.0852 Da
Monoisotopic Mass: 2.4
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]+	222.09248	146.1
[M+Na]+	244.07442	155.5
[M-H]-	220.07792	145.9
[M+NH4]+	239.11902	164.9
[M+K]+	260.04836	150.7
[M+H-H2O]+	204.08246	139.3
[M+HCOO]-	266.08340	166.0
[M+CH3COO]-	280.09905	184.0
[M+Na-2H]-	242.05987	150.2
[M]+	221.08465	146.1
[M]-	221.08575	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe