CID 16077508

Chembl232016

Structural Information

Molecular Formula

C₁₈H₁₄INO₄

SMILES

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

InChI

InChI=1S/C18H14INO4/c1-9-10(2)17(22)15-14(16(9)21)13(18(23)24-3)8-20(15)12-6-4-11(19)5-7-12/h4-8H,1-3H3

InChIKey

WYXRLYDDIXUJKM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 434.99677 Da
Monoisotopic Mass: 3.4
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]+	436.00405	176.1
[M+Na]+	457.98599	180.0
[M-H]-	433.98949	176.4
[M+NH4]+	453.03059	187.5
[M+K]+	473.95993	181.9
[M+H-H2O]+	417.99403	165.4
[M+HCOO]-	479.99497	191.9
[M+CH3COO]-	494.01062	218.6
[M+Na-2H]-	455.97144	164.4
[M]+	434.99622	178.0
[M]-	434.99732	178.0

Literature stripe

literature stripe

Patent stripe

patents stripe