CID 14164519

123154-20-1

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

C1=CC=C2C(=C1)C=CN2C(=O)CCCC(=O)O

InChI

InChI=1S/C13H13NO3/c15-12(6-3-7-13(16)17)14-9-8-10-4-1-2-5-11(10)14/h1-2,4-5,8-9H,3,6-7H2,(H,16,17)

InChIKey

XAVSTQXHBOXZIB-UHFFFAOYSA-N

Compound name

5-indol-1-yl-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 231.08954 Da
Monoisotopic Mass: 1.7
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	150.7
[M+Na]+	254.078758	159.1
[M-H]-	230.082264	152.9
[M+NH4]+	249.123363	169.4
[M+K]+	270.052698	155.8
[M+H-H2O]+	214.086800	144.2
[M+HCOO]-	276.087741	172.2
[M+CH3COO]-	290.103391	187.1
[M+Na-2H]-	252.064206	154.8
[M]+	231.08899142	153.6
[M]-	231.09008858	153.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.