CID 16077502

Chembl232207

Structural Information

Molecular Formula

C₁₃H₁₃NO₄

SMILES

CC1=C(C(=O)C2=C(C1=O)C(=CN2C)C(=O)OC)C

InChI

InChI=1S/C13H13NO4/c1-6-7(2)12(16)10-9(11(6)15)8(5-14(10)3)13(17)18-4/h5H,1-4H3

InChIKey

ZTYQONQYDYQELD-UHFFFAOYSA-N

Compound name

methyl 1,5,6-trimethyl-4,7-dioxoindole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 247.08446 Da
Monoisotopic Mass: 1.1
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]+	248.091736	150.2
[M+Na]+	270.073678	162.0
[M-H]-	246.077184	154.9
[M+NH4]+	265.118283	170.3
[M+K]+	286.047618	159.6
[M+H-H2O]+	230.081720	145.0
[M+HCOO]-	292.082661	171.7
[M+CH3COO]-	306.098311	197.0
[M+Na-2H]-	268.059126	151.2
[M]+	247.08391142	155.6
[M]-	247.08500858	155.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.