CID 102823

2457-72-9

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC(CC(=O)O)N1C=CC2=CC=CC=C21

InChI

InChI=1S/C12H13NO2/c1-9(8-12(14)15)13-7-6-10-4-2-3-5-11(10)13/h2-7,9H,8H2,1H3,(H,14,15)

InChIKey

CRBDMBOXRGTJDX-UHFFFAOYSA-N

Compound name

3-indol-1-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.09464 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]+	204.101916	143.9
[M+Na]+	226.083858	152.5
[M-H]-	202.087364	146.2
[M+NH4]+	221.128463	163.9
[M+K]+	242.057798	149.5
[M+H-H2O]+	186.091900	137.7
[M+HCOO]-	248.092841	165.4
[M+CH3COO]-	262.108491	183.5
[M+Na-2H]-	224.069306	148.5
[M]+	203.09409142	145.8
[M]-	203.09518858	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.