CID 8617

Indole-3-butyric acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

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

InChI

InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)

InChIKey

JTEDVYBZBROSJT-UHFFFAOYSA-N

Compound name

4-(1H-indol-3-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 413
References: 24055
Patents: 203.09464 Da
Monoisotopic Mass: 2.3
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	143.9
[M+Na]+	226.08386	152.4
[M-H]-	202.08736	144.7
[M+NH4]+	221.12846	163.2
[M+K]+	242.05780	148.0
[M+H-H2O]+	186.09190	137.8
[M+HCOO]-	248.09284	164.9
[M+CH3COO]-	262.10849	180.1
[M+Na-2H]-	224.06931	149.3
[M]+	203.09409	144.6
[M]-	203.09519	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe