CID 214998

Brn 2162841

Structural Information

Molecular Formula
C11H9I4NO4
SMILES
CC(CNC(=O)C1=C(C(=C(C(=C1I)I)C(=O)O)I)I)O
InChI
InChI=1S/C11H9I4NO4/c1-3(17)2-16-10(18)4-6(12)8(14)5(11(19)20)9(15)7(4)13/h3,17H,2H2,1H3,(H,16,18)(H,19,20)
InChIKey
WFTBBDFAICPSMP-UHFFFAOYSA-N
Compound name
4-(2-hydroxypropylcarbamoyl)-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

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.67828 181.5
[M+Na]+ 749.66022 167.1
[M-H]- 725.66372 173.5
[M+NH4]+ 744.70482 179.3
[M+K]+ 765.63416 181.5
[M+H-H2O]+ 709.66826 170.8
[M+HCOO]- 771.66920 180.7
[M+CH3COO]- 785.68485 241.9
[M+Na-2H]- 747.64567 162.4
[M]+ 726.67045 175.7
[M]- 726.67155 175.7
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.