CID 207372

Brn 2228801

Structural Information

Molecular Formula
C13H10I4N2O6
SMILES
CN(CC(=O)O)C(=O)C1=C(C(=C(C(=C1I)I)C(=O)NCC(=O)O)I)I
InChI
InChI=1S/C13H10I4N2O6/c1-19(3-5(22)23)13(25)7-10(16)8(14)6(9(15)11(7)17)12(24)18-2-4(20)21/h2-3H2,1H3,(H,18,24)(H,20,21)(H,22,23)
InChIKey
XSDOVFIAAPWZHU-UHFFFAOYSA-N
Compound name
2-[[4-[carboxymethyl(methyl)carbamoyl]-2,3,5,6-tetraiodobenzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

797.6718 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.67908 216.8
[M+Na]+ 820.66102 203.0
[M+NH4]+ 815.70562 209.0
[M+K]+ 836.63496 208.1
[M-H]- 796.66452 203.0
[M+Na-2H]- 818.64647 198.3
[M]+ 797.67125 208.6
[M]- 797.67235 208.6
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.