CID 11499746

Chembl207585

Structural Information

Molecular Formula

C₁₃H₁₃NO₄

SMILES

CCCN1C2=C(C=C(C=C2)C(=O)OC)C(=O)C1=O

InChI

InChI=1S/C13H13NO4/c1-3-6-14-10-5-4-8(13(17)18-2)7-9(10)11(15)12(14)16/h4-5,7H,3,6H2,1-2H3

InChIKey

FZYRAOYAYPHAMW-UHFFFAOYSA-N

Compound name

methyl 2,3-dioxo-1-propylindole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 247.08446 Da
Monoisotopic Mass: 1.6
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]+	248.09174	152.0
[M+Na]+	270.07368	162.0
[M-H]-	246.07718	155.9
[M+NH4]+	265.11828	171.4
[M+K]+	286.04762	159.5
[M+H-H2O]+	230.08172	146.1
[M+HCOO]-	292.08266	173.5
[M+CH3COO]-	306.09831	194.4
[M+Na-2H]-	268.05913	154.2
[M]+	247.08391	156.5
[M]-	247.08501	156.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.