CID 458690

3,4,5-triiodoaniline

Structural Information

Molecular Formula
C6H4I3N
SMILES
C1=C(C=C(C(=C1I)I)I)N
InChI
InChI=1S/C6H4I3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
InChIKey
RKRCAPUDAJARDA-UHFFFAOYSA-N
Compound name
3,4,5-triiodoaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

470.7478 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.75508 149.5
[M+Na]+ 493.73702 138.3
[M-H]- 469.74052 140.0
[M+NH4]+ 488.78162 153.9
[M+K]+ 509.71096 151.9
[M+H-H2O]+ 453.74506 137.9
[M+HCOO]- 515.74600 156.0
[M+CH3COO]- 529.76165 218.3
[M+Na-2H]- 491.72247 135.4
[M]+ 470.74725 142.7
[M]- 470.74835 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe