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-(123I)iodanylphenyl)-N-propan-2-ylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

927
References

664
Patents

299.0495 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.05678 157.1
[M+Na]+ 322.03872 160.8
[M+NH4]+ 317.08332 161.3
[M+K]+ 338.01266 157.3
[M-H]- 298.04222 153.7
[M+Na-2H]- 320.02417 150.5
[M]+ 299.04895 155.5
[M]- 299.05005 155.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe