CID 207369

Brn 2225831

Structural Information

Molecular Formula
C11H8I4N2O4
SMILES
CNC(=O)C1=C(C(=C(C(=C1I)I)C(=O)NCC(=O)O)I)I
InChI
InChI=1S/C11H8I4N2O4/c1-16-10(20)4-6(12)8(14)5(9(15)7(4)13)11(21)17-2-3(18)19/h2H2,1H3,(H,16,20)(H,17,21)(H,18,19)
InChIKey
CTQICRDJJZIZHL-UHFFFAOYSA-N
Compound name
2-[[2,3,5,6-tetraiodo-4-(methylcarbamoyl)benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.6663 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.67358 182.6
[M+Na]+ 762.65552 168.2
[M-H]- 738.65902 175.3
[M+NH4]+ 757.70012 180.4
[M+K]+ 778.62946 182.7
[M+H-H2O]+ 722.66356 171.7
[M+HCOO]- 784.66450 182.9
[M+CH3COO]- 798.68015 244.3
[M+Na-2H]- 760.64097 163.9
[M]+ 739.66575 177.0
[M]- 739.66685 177.0
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.