CID 25222145

Indole-6-butyric acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

C1=CC(=CC2=C1C=CN2)CCCC(=O)O

InChI

InChI=1S/C12H13NO2/c14-12(15)3-1-2-9-4-5-10-6-7-13-11(10)8-9/h4-8,13H,1-3H2,(H,14,15)

InChIKey

ISGOESFUMOVVNU-UHFFFAOYSA-N

Compound name

4-(1H-indol-6-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 203.09464 Da
Monoisotopic Mass: 3.1
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