CID 45094545

2-(4-ethoxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CCOC1=CC=CC2=C1C(=CN2)CC(=O)O

InChI

InChI=1S/C12H13NO3/c1-2-16-10-5-3-4-9-12(10)8(7-13-9)6-11(14)15/h3-5,7,13H,2,6H2,1H3,(H,14,15)

InChIKey

FGDBZHCLFNFJAG-UHFFFAOYSA-N

Compound name

2-(4-ethoxy-1H-indol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 219.08954 Da
Monoisotopic Mass: 1.8
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]+	220.096816	146.6
[M+Na]+	242.078758	155.9
[M-H]-	218.082264	147.8
[M+NH4]+	237.123363	165.5
[M+K]+	258.052698	152.1
[M+H-H2O]+	202.086800	140.6
[M+HCOO]-	264.087741	167.8
[M+CH3COO]-	278.103391	183.4
[M+Na-2H]-	240.064206	151.4
[M]+	219.08899142	149.1
[M]-	219.09008858	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.