CID 10631976

72228-39-8

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC(C1=CN(C2=CC=CC=C21)C)C(=O)O

InChI

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

InChIKey

BWJKELIYCFNOEB-UHFFFAOYSA-N

Compound name

2-(1-methylindol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 203.09464 Da
Monoisotopic Mass: 2.0
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]+	204.101916	143.3
[M+Na]+	226.083858	152.9
[M-H]-	202.087364	146.1
[M+NH4]+	221.128463	163.7
[M+K]+	242.057798	149.9
[M+H-H2O]+	186.091900	137.5
[M+HCOO]-	248.092841	164.8
[M+CH3COO]-	262.108491	184.7
[M+Na-2H]-	224.069306	147.3
[M]+	203.09409142	145.7
[M]-	203.09518858	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe