CID 11507198

Chembl207586

Structural Information

Molecular Formula

C₁₄H₁₅NO₄

SMILES

CCCCN1C2=C(C=C(C=C2)C(=O)OC)C(=O)C1=O

InChI

InChI=1S/C14H15NO4/c1-3-4-7-15-11-6-5-9(14(18)19-2)8-10(11)12(16)13(15)17/h5-6,8H,3-4,7H2,1-2H3

InChIKey

SIONLJQSJGOTQF-UHFFFAOYSA-N

Compound name

methyl 1-butyl-2,3-dioxoindole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 261.1001 Da
Monoisotopic Mass: 2.0
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]+	262.10738	156.7
[M+Na]+	284.08932	166.3
[M-H]-	260.09282	160.4
[M+NH4]+	279.13392	175.6
[M+K]+	300.06326	163.6
[M+H-H2O]+	244.09736	150.6
[M+HCOO]-	306.09830	177.9
[M+CH3COO]-	320.11395	197.4
[M+Na-2H]-	282.07477	158.3
[M]+	261.09955	161.6
[M]-	261.10065	161.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.