CID 3744

3-indolepropionic acid

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

C1=CC=C2C(=C1)C(=CN2)CCC(=O)O

InChI

InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)

InChIKey

GOLXRNDWAUTYKT-UHFFFAOYSA-N

Compound name

3-(1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 155
References: 5217
Patents: 189.07898 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]+	190.08626	139.2
[M+Na]+	212.06820	148.2
[M-H]-	188.07170	140.3
[M+NH4]+	207.11280	159.1
[M+K]+	228.04214	144.0
[M+H-H2O]+	172.07624	133.4
[M+HCOO]-	234.07718	160.6
[M+CH3COO]-	248.09283	177.1
[M+Na-2H]-	210.05365	145.2
[M]+	189.07843	139.6
[M]-	189.07953	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe