CID 12923

Brn 2776128

Structural Information

Molecular Formula
C13H13I3N2O4
SMILES
CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)OC)I
InChI
InChI=1S/C13H13I3N2O4/c1-5(19)17-4-7-9(14)8(13(21)22-3)11(16)12(10(7)15)18-6(2)20/h4H2,1-3H3,(H,17,19)(H,18,20)
InChIKey
QFMJCLURWFGWEE-UHFFFAOYSA-N
Compound name
methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.8009 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.80818 181.9
[M+Na]+ 664.79012 169.3
[M-H]- 640.79362 173.1
[M+NH4]+ 659.83472 182.2
[M+K]+ 680.76406 183.5
[M+H-H2O]+ 624.79816 169.3
[M+HCOO]- 686.79910 186.9
[M+CH3COO]- 700.81475 239.1
[M+Na-2H]- 662.77557 163.5
[M]+ 641.80035 177.9
[M]- 641.80145 177.9
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.