CID 14575

1206-91-3

Structural Information

Molecular Formula
C9H8I3NO2
SMILES
C1=C(C(=C(C(=C1I)N)I)CCC(=O)O)I
InChI
InChI=1S/C9H8I3NO2/c10-5-3-6(11)9(13)8(12)4(5)1-2-7(14)15/h3H,1-2,13H2,(H,14,15)
InChIKey
BVDHMFVGWNGIQE-UHFFFAOYSA-N
Compound name
3-(3-amino-2,4,6-triiodophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

542.7689 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.77618 166.8
[M+Na]+ 565.75812 155.0
[M-H]- 541.76162 156.6
[M+NH4]+ 560.80272 169.0
[M+K]+ 581.73206 168.1
[M+H-H2O]+ 525.76616 154.8
[M+HCOO]- 587.76710 171.4
[M+CH3COO]- 601.78275 225.2
[M+Na-2H]- 563.74357 149.9
[M]+ 542.76835 160.5
[M]- 542.76945 160.5
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