CID 5072666

2-(3-formyl-1h-indol-1-yl)butanoic acid

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

CCC(C(=O)O)N1C=C(C2=CC=CC=C21)C=O

InChI

InChI=1S/C13H13NO3/c1-2-11(13(16)17)14-7-9(8-15)10-5-3-4-6-12(10)14/h3-8,11H,2H2,1H3,(H,16,17)

InChIKey

HXWHURCYMNEHJV-UHFFFAOYSA-N

Compound name

2-(3-formylindol-1-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 231.08954 Da
Monoisotopic Mass: 2.1
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]+	232.096816	149.9
[M+Na]+	254.078758	159.2
[M-H]-	230.082264	152.5
[M+NH4]+	249.123363	168.9
[M+K]+	270.052698	155.9
[M+H-H2O]+	214.086800	143.7
[M+HCOO]-	276.087741	171.4
[M+CH3COO]-	290.103391	189.0
[M+Na-2H]-	252.064206	153.4
[M]+	231.08899142	153.3
[M]-	231.09008858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe