CID 13067

778-82-5

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CCOC(=O)CC1=CNC2=CC=CC=C21

InChI

InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3

InChIKey

HUDBDWIQSIGUDI-UHFFFAOYSA-N

Compound name

ethyl 2-(1H-indol-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 12
References: 262
Patents: 203.09464 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]+	204.10192	143.8
[M+Na]+	226.08386	152.8
[M-H]-	202.08736	146.0
[M+NH4]+	221.12846	163.9
[M+K]+	242.05780	149.2
[M+H-H2O]+	186.09190	137.4
[M+HCOO]-	248.09284	166.3
[M+CH3COO]-	262.10849	182.0
[M+Na-2H]-	224.06931	149.6
[M]+	203.09409	146.2
[M]-	203.09519	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe