CID 28744234

4-(2-oxo-2,3-dihydro-1h-indol-5-yl)butanoic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

C1C2=C(C=CC(=C2)CCCC(=O)O)NC1=O

InChI

InChI=1S/C12H13NO3/c14-11-7-9-6-8(2-1-3-12(15)16)4-5-10(9)13-11/h4-6H,1-3,7H2,(H,13,14)(H,15,16)

InChIKey

AKRKNRCNQNYUSB-UHFFFAOYSA-N

Compound name

4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 219.08954 Da
Monoisotopic Mass: 0.9
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]+	220.096816	148.1
[M+Na]+	242.078758	155.6
[M-H]-	218.082264	148.5
[M+NH4]+	237.123363	166.7
[M+K]+	258.052698	151.6
[M+H-H2O]+	202.086800	142.2
[M+HCOO]-	264.087741	166.5
[M+CH3COO]-	278.103391	183.2
[M+Na-2H]-	240.064206	150.9
[M]+	219.08899142	147.0
[M]-	219.09008858	147.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.