CID 53415078

5-fluoro-1h-indol-3-yl acetate

Structural Information

Molecular Formula

C₁₀H₈FNO₂

SMILES

CC(=O)OC1=CNC2=C1C=C(C=C2)F

InChI

InChI=1S/C10H8FNO2/c1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h2-5,12H,1H3

InChIKey

ABECKFCGWNFXJX-UHFFFAOYSA-N

Compound name

(5-fluoro-1H-indol-3-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 193.05391 Da
Monoisotopic Mass: 2.1
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	136.4
[M+Na]+	216.04313	147.3
[M-H]-	192.04663	138.0
[M+NH4]+	211.08773	157.2
[M+K]+	232.01707	143.7
[M+H-H2O]+	176.05117	129.8
[M+HCOO]-	238.05211	158.5
[M+CH3COO]-	252.06776	179.8
[M+Na-2H]-	214.02858	142.1
[M]+	193.05336	137.5
[M]-	193.05446	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe