CID 135326

Iobenguane i 123

Structural Information

Molecular Formula

C₈H₁₀IN₃

SMILES

C1=CC(=CC(=C1)[123I])CN=C(N)N

InChI

InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9-4

InChIKey

PDWUPXJEEYOOTR-IUAIQHPESA-N

Compound name

2-[(3-(123I)iodanylphenyl)methyl]guanidine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 3842
References: 13484
Patents: 270.99307 Da
Monoisotopic Mass: 1.0
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]+	272.00035	152.1
[M+Na]+	293.98229	151.4
[M-H]-	269.98579	149.3
[M+NH4]+	289.02689	166.8
[M+K]+	309.95623	155.2
[M+H-H2O]+	253.99033	141.6
[M+HCOO]-	315.99127	173.6
[M+CH3COO]-	330.00692	195.7
[M+Na-2H]-	291.96774	144.6
[M]+	270.99252	145.7
[M]-	270.99362	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe