CID 29754

3-acetamido-5-formamido-2,4,6-triiodobenzoic acid

Structural Information

Molecular Formula
C10H7I3N2O4
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)NC=O)I)C(=O)O)I
InChI
InChI=1S/C10H7I3N2O4/c1-3(17)15-9-6(12)4(10(18)19)5(11)8(7(9)13)14-2-16/h2H,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKey
OJXHBFPYZMAUNW-UHFFFAOYSA-N
Compound name
3-acetamido-5-formamido-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

599.754 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.76128 174.8
[M+Na]+ 622.74322 162.7
[M-H]- 598.74672 165.4
[M+NH4]+ 617.78782 175.6
[M+K]+ 638.71716 176.5
[M+H-H2O]+ 582.75126 162.5
[M+HCOO]- 644.75220 180.0
[M+CH3COO]- 658.76785 232.9
[M+Na-2H]- 620.72867 157.5
[M]+ 599.75345 169.5
[M]- 599.75455 169.5
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

patents stripe