CID 156375

Iofetamine (123i)

Structural Information

Molecular Formula

C₁₂H₁₈IN

SMILES

CC(C)NC(C)CC1=CC=C(C=C1)[123I]

InChI

InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/i13-4

InChIKey

ISEHJSHTIVKELA-DCWJVSPSSA-N

Compound name

1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 927
References: 570
Patents: 299.0495 Da
Monoisotopic Mass: 3.6
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]+	300.056776	157.9
[M+Na]+	322.038718	156.2
[M-H]-	298.042224	154.1
[M+NH4]+	317.083323	172.1
[M+K]+	338.012658	160.0
[M+H-H2O]+	282.046760	147.9
[M+HCOO]-	344.047701	174.9
[M+CH3COO]-	358.063351	198.7
[M+Na-2H]-	320.024166	148.7
[M]+	299.04895142	154.6
[M]-	299.05004858	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe