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 188.6
[M+Na]+ 820.66102 173.7
[M-H]- 796.66452 181.5
[M+NH4]+ 815.70562 185.4
[M+K]+ 836.63496 188.9
[M+H-H2O]+ 780.66906 177.7
[M+HCOO]- 842.67000 188.1
[M+CH3COO]- 856.68565 248.6
[M+Na-2H]- 818.64647 169.0
[M]+ 797.67125 183.7
[M]- 797.67235 183.7
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

No patent data available for this compound.