CID 30790

21762-25-4

Structural Information

Molecular Formula

C₁₀H₁₀I₃NO₂

SMILES

CCC(C1=C(C(=C(C=C1I)I)N)I)C(=O)O

InChI

InChI=1S/C10H10I3NO2/c1-2-4(10(15)16)7-5(11)3-6(12)9(14)8(7)13/h3-4H,2,14H2,1H3,(H,15,16)

InChIKey

SHDHSGPFZOKKBX-UHFFFAOYSA-N

Compound name

2-(3-amino-2,4,6-triiodophenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 556.7846 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]+	557.79188	168.8
[M+Na]+	579.77382	156.6
[M-H]-	555.77732	158.6
[M+NH4]+	574.81842	170.6
[M+K]+	595.74776	170.0
[M+H-H2O]+	539.78186	156.8
[M+HCOO]-	601.78280	172.7
[M+CH3COO]-	615.79845	227.5
[M+Na-2H]-	577.75927	151.0
[M]+	556.78405	162.4
[M]-	556.78515	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe