CID 96750

5-fluoroindole-3-acetic acid

Structural Information

Molecular Formula

C₁₀H₈FNO₂

SMILES

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

InChI

InChI=1S/C10H8FNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)

InChIKey

GWLLOJBOPVNWNF-UHFFFAOYSA-N

Compound name

2-(5-fluoro-1H-indol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 386
Patents: 193.05391 Da
Monoisotopic Mass: 1.5
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]+	194.06119	136.6
[M+Na]+	216.04313	147.0
[M-H]-	192.04663	136.8
[M+NH4]+	211.08773	156.6
[M+K]+	232.01707	142.6
[M+H-H2O]+	176.05117	130.3
[M+HCOO]-	238.05211	157.3
[M+CH3COO]-	252.06776	178.0
[M+Na-2H]-	214.02858	141.9
[M]+	193.05336	136.0
[M]-	193.05446	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe