CID 16077504

Chembl388463

Structural Information

Molecular Formula

C₁₈H₁₅NO₄

SMILES

CC1=C(C(=O)C2=C(C1=O)C(=CN2C3=CC=CC=C3)C(=O)OC)C

InChI

InChI=1S/C18H15NO4/c1-10-11(2)17(21)15-14(16(10)20)13(18(22)23-3)9-19(15)12-7-5-4-6-8-12/h4-9H,1-3H3

InChIKey

MILNHDCVGOUDPH-UHFFFAOYSA-N

Compound name

methyl 5,6-dimethyl-4,7-dioxo-1-phenylindole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 309.1001 Da
Monoisotopic Mass: 2.8
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]+	310.107376	169.0
[M+Na]+	332.089318	179.7
[M-H]-	308.092824	176.6
[M+NH4]+	327.133923	185.8
[M+K]+	348.063258	175.7
[M+H-H2O]+	292.097360	161.7
[M+HCOO]-	354.098301	190.1
[M+CH3COO]-	368.113951	207.8
[M+Na-2H]-	330.074766	169.2
[M]+	309.09955142	173.4
[M]-	309.10064858	173.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.