CID 210852

21762-12-9

Structural Information

Molecular Formula
C9H8I3NO2
SMILES
CC(C1=C(C(=C(C=C1I)I)N)I)C(=O)O
InChI
InChI=1S/C9H8I3NO2/c1-3(9(14)15)6-4(10)2-5(11)8(13)7(6)12/h2-3H,13H2,1H3,(H,14,15)
InChIKey
ZSBOXQIYDXCBKN-UHFFFAOYSA-N
Compound name
2-(3-amino-2,4,6-triiodophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

542.7689 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.77618 164.8
[M+Na]+ 565.75812 152.8
[M-H]- 541.76162 154.7
[M+NH4]+ 560.80272 167.0
[M+K]+ 581.73206 166.4
[M+H-H2O]+ 525.76616 153.0
[M+HCOO]- 587.76710 168.9
[M+CH3COO]- 601.78275 225.8
[M+Na-2H]- 563.74357 147.4
[M]+ 542.76835 158.2
[M]- 542.76945 158.2
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