CID 43088492

1094303-82-8

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CCC(=O)N1CCC2=C1C=CC(=C2)C(=O)O

InChI

InChI=1S/C12H13NO3/c1-2-11(14)13-6-5-8-7-9(12(15)16)3-4-10(8)13/h3-4,7H,2,5-6H2,1H3,(H,15,16)

InChIKey

OBPPDXQBSPJLET-UHFFFAOYSA-N

Compound name

1-propanoyl-2,3-dihydroindole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 219.08954 Da
Monoisotopic Mass: 1.3
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	147.9
[M+Na]+	242.078758	155.7
[M-H]-	218.082264	149.9
[M+NH4]+	237.123363	167.3
[M+K]+	258.052698	153.0
[M+H-H2O]+	202.086800	142.0
[M+HCOO]-	264.087741	166.9
[M+CH3COO]-	278.103391	185.9
[M+Na-2H]-	240.064206	150.0
[M]+	219.08899142	148.0
[M]-	219.09008858	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.