CID 19085256

Indolylbutyric acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CCC(C1=CC2=CC=CC=C2N1)C(=O)O

InChI

InChI=1S/C12H13NO2/c1-2-9(12(14)15)11-7-8-5-3-4-6-10(8)13-11/h3-7,9,13H,2H2,1H3,(H,14,15)

InChIKey

VYPKFHFVKFKHMK-UHFFFAOYSA-N

Compound name

2-(1H-indol-2-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 707
Patents: 203.09464 Da
Monoisotopic Mass: 2.6
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	144.3
[M+Na]+	226.08386	152.5
[M-H]-	202.08736	145.3
[M+NH4]+	221.12846	163.6
[M+K]+	242.05780	148.6
[M+H-H2O]+	186.09190	138.4
[M+HCOO]-	248.09284	164.3
[M+CH3COO]-	262.10849	181.0
[M+Na-2H]-	224.06931	148.5
[M]+	203.09409	144.4
[M]-	203.09519	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe