CID 215001

Brn 2168473

Structural Information

Molecular Formula
C10H5I4NO5
SMILES
C(C(=O)O)NC(=O)C1=C(C(=C(C(=C1I)I)C(=O)O)I)I
InChI
InChI=1S/C10H5I4NO5/c11-5-3(9(18)15-1-2(16)17)6(12)8(14)4(7(5)13)10(19)20/h1H2,(H,15,18)(H,16,17)(H,19,20)
InChIKey
XNGADSKPACLTIY-UHFFFAOYSA-N
Compound name
4-(carboxymethylcarbamoyl)-2,3,5,6-tetraiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.6347 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.64198 180.1
[M+Na]+ 749.62392 165.9
[M-H]- 725.62742 172.3
[M+NH4]+ 744.66852 177.9
[M+K]+ 765.59786 180.5
[M+H-H2O]+ 709.63196 169.5
[M+HCOO]- 771.63290 179.6
[M+CH3COO]- 785.64855 241.4
[M+Na-2H]- 747.60937 161.4
[M]+ 726.63415 174.5
[M]- 726.63525 174.5
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.