CID 3790930

156306-36-4

Structural Information

Molecular Formula

C₁₄H₁₄F₃NO₂

SMILES

CCOC(=O)CC(C1=CNC2=CC=CC=C21)C(F)(F)F

InChI

InChI=1S/C14H14F3NO2/c1-2-20-13(19)7-11(14(15,16)17)10-8-18-12-6-4-3-5-9(10)12/h3-6,8,11,18H,2,7H2,1H3

InChIKey

FRQPODIGUPDTBK-UHFFFAOYSA-N

Compound name

ethyl 4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 285.09766 Da
Monoisotopic Mass: 3.4
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]+	286.104936	161.9
[M+Na]+	308.086878	170.2
[M-H]-	284.090384	160.0
[M+NH4]+	303.131483	178.5
[M+K]+	324.060818	165.9
[M+H-H2O]+	268.094920	153.0
[M+HCOO]-	330.095861	177.8
[M+CH3COO]-	344.111511	196.7
[M+Na-2H]-	306.072326	164.5
[M]+	285.09711142	160.4
[M]-	285.09820858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.