CID 11515424

Chembl209287

Structural Information

Molecular Formula

C₁₂H₁₂INO₂

SMILES

CCCCN1C2=C(C=C(C=C2)I)C(=O)C1=O

InChI

InChI=1S/C12H12INO2/c1-2-3-6-14-10-5-4-8(13)7-9(10)11(15)12(14)16/h4-5,7H,2-3,6H2,1H3

InChIKey

DKYBERVCUALHHG-UHFFFAOYSA-N

Compound name

1-butyl-5-iodoindole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 328.99127 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]+	329.99855	150.6
[M+Na]+	351.98049	153.8
[M-H]-	327.98399	147.3
[M+NH4]+	347.02509	166.3
[M+K]+	367.95443	156.2
[M+H-H2O]+	311.98853	141.2
[M+HCOO]-	373.98947	167.7
[M+CH3COO]-	388.00512	198.5
[M+Na-2H]-	349.96594	142.4
[M]+	328.99072	150.7
[M]-	328.99182	150.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.