CID 143368

18450-24-3

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CCOC(=O)C1=CC2=CC=CC=C2N1C

InChI

InChI=1S/C12H13NO2/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2/h4-8H,3H2,1-2H3

InChIKey

FRLLPWADCHCBBY-UHFFFAOYSA-N

Compound name

ethyl 1-methylindole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 161
Patents: 203.09464 Da
Monoisotopic Mass: 2.7
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	142.8
[M+Na]+	226.08386	153.2
[M-H]-	202.08736	146.9
[M+NH4]+	221.12846	164.0
[M+K]+	242.05780	150.6
[M+H-H2O]+	186.09190	136.6
[M+HCOO]-	248.09284	166.9
[M+CH3COO]-	262.10849	185.7
[M+Na-2H]-	224.06931	148.5
[M]+	203.09409	147.6
[M]-	203.09519	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe