CID 11796320

Chembl190743

Structural Information

Molecular Formula

C₁₇H₁₀INO₂S

SMILES

C1=CC=C2C(=C1)C=C(S2)CN3C4=C(C=C(C=C4)I)C(=O)C3=O

InChI

InChI=1S/C17H10INO2S/c18-11-5-6-14-13(8-11)16(20)17(21)19(14)9-12-7-10-3-1-2-4-15(10)22-12/h1-8H,9H2

InChIKey

MAYSJMBSILUGEG-UHFFFAOYSA-N

Compound name

1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 418.9477 Da
Monoisotopic Mass: 4.1
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]+	419.95498	170.4
[M+Na]+	441.93692	176.4
[M-H]-	417.94042	172.1
[M+NH4]+	436.98152	185.9
[M+K]+	457.91086	176.3
[M+H-H2O]+	401.94496	161.4
[M+HCOO]-	463.94590	184.8
[M+CH3COO]-	477.96155	179.8
[M+Na-2H]-	439.92237	160.4
[M]+	418.94715	173.7
[M]-	418.94825	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe