CID 215000

Brn 2162948

Structural Information

Molecular Formula
C11H9I4NO4
SMILES
CN(CCO)C(=O)C1=C(C(=C(C(=C1I)I)C(=O)O)I)I
InChI
InChI=1S/C11H9I4NO4/c1-16(2-3-17)10(18)4-6(12)8(14)5(11(19)20)9(15)7(4)13/h17H,2-3H2,1H3,(H,19,20)
InChIKey
STPPXIROCAPDDL-UHFFFAOYSA-N
Compound name
4-[2-hydroxyethyl(methyl)carbamoyl]-2,3,5,6-tetraiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.671 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.67828 179.4
[M+Na]+ 749.66022 165.2
[M-H]- 725.66372 171.9
[M+NH4]+ 744.70482 177.5
[M+K]+ 765.63416 179.9
[M+H-H2O]+ 709.66826 168.7
[M+HCOO]- 771.66920 179.3
[M+CH3COO]- 785.68485 242.8
[M+Na-2H]- 747.64567 160.7
[M]+ 726.67045 174.4
[M]- 726.67155 174.4
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.