CID 450520

Iomethin i 125

Structural Information

Molecular Formula

C₁₄H₁₈IN₃

SMILES

CN(C)CCCNC1=C2C=CC(=CC2=NC=C1)[125I]

InChI

InChI=1S/C14H18IN3/c1-18(2)9-3-7-16-13-6-8-17-14-10-11(15)4-5-12(13)14/h4-6,8,10H,3,7,9H2,1-2H3,(H,16,17)/i15-2

InChIKey

XKUMTLINEKGTOG-VLPIPSKASA-N

Compound name

N-(7-(125I)iodoquinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 276
Patents: 353.0547 Da
Monoisotopic Mass: 3.2
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]+	354.061976	166.0
[M+Na]+	376.043918	165.5
[M-H]-	352.047424	162.9
[M+NH4]+	371.088523	178.3
[M+K]+	392.017858	168.3
[M+H-H2O]+	336.051960	154.0
[M+HCOO]-	398.052901	184.4
[M+CH3COO]-	412.068551	211.8
[M+Na-2H]-	374.029366	160.8
[M]+	353.05415142	164.7
[M]-	353.05524858	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe