CID 29388

Brn 3004169

Structural Information

Molecular Formula
C11H11I3N2O4
SMILES
C1=C(C(=C(C(=C1I)N)I)CN(CC(=O)O)CC(=O)O)I
InChI
InChI=1S/C11H11I3N2O4/c12-6-1-7(13)11(15)10(14)5(6)2-16(3-8(17)18)4-9(19)20/h1H,2-4,15H2,(H,17,18)(H,19,20)
InChIKey
XTFIUEKLKYKPDV-UHFFFAOYSA-N
Compound name
2-[(3-amino-2,4,6-triiodophenyl)methyl-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.7853 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.79258 185.4
[M+Na]+ 638.77452 172.1
[M-H]- 614.77802 175.3
[M+NH4]+ 633.81912 185.3
[M+K]+ 654.74846 186.1
[M+H-H2O]+ 598.78256 172.6
[M+HCOO]- 660.78350 189.2
[M+CH3COO]- 674.79915 234.9
[M+Na-2H]- 636.75997 166.2
[M]+ 615.78475 179.4
[M]- 615.78585 179.4
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

No patent data available for this compound.