CID 16077509

Chembl397994

Structural Information

Molecular Formula

C₁₉H₁₇NO₄

SMILES

CC1=CC=C(C=C1)N2C=C(C3=C2C(=O)C(=C(C3=O)C)C)C(=O)OC

InChI

InChI=1S/C19H17NO4/c1-10-5-7-13(8-6-10)20-9-14(19(23)24-4)15-16(20)18(22)12(3)11(2)17(15)21/h5-9H,1-4H3

InChIKey

LIIHBUBUBAFAMO-UHFFFAOYSA-N

Compound name

methyl 5,6-dimethyl-1-(4-methylphenyl)-4,7-dioxoindole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 323.11575 Da
Monoisotopic Mass: 3.1
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]+	324.123026	173.0
[M+Na]+	346.104968	184.2
[M-H]-	322.108474	180.8
[M+NH4]+	341.149573	189.6
[M+K]+	362.078908	180.0
[M+H-H2O]+	306.113010	165.9
[M+HCOO]-	368.113951	193.7
[M+CH3COO]-	382.129601	212.1
[M+Na-2H]-	344.090416	172.1
[M]+	323.11520142	178.2
[M]-	323.11629858	178.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.