CID 230285

5457-30-7

Structural Information

Molecular Formula

C₁₂H₁₂INO₂

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCI

InChI

InChI=1S/C12H12INO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2

InChIKey

RDVFAHFZNOEVLZ-UHFFFAOYSA-N

Compound name

2-(4-iodobutyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 328.99127 Da
Monoisotopic Mass: 3.5
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	151.8
[M+Na]+	351.98049	154.1
[M-H]-	327.98399	148.0
[M+NH4]+	347.02509	167.1
[M+K]+	367.95443	156.4
[M+H-H2O]+	311.98853	142.0
[M+HCOO]-	373.98947	168.9
[M+CH3COO]-	388.00512	197.4
[M+Na-2H]-	349.96594	144.1
[M]+	328.99072	151.4
[M]-	328.99182	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe