CID 38528

Brn 2771170

Structural Information

Molecular Formula
C11H9I3N2O4
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)CC(=O)N)I
InChI
InChI=1S/C11H9I3N2O4/c1-3(17)16-10-8(13)4(2-5(15)18)7(12)6(9(10)14)11(19)20/h2H2,1H3,(H2,15,18)(H,16,17)(H,19,20)
InChIKey
NDQMXNVDCKNYTF-UHFFFAOYSA-N
Compound name
3-acetamido-5-(2-amino-2-oxoethyl)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.7696 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.776876 179.6
[M+Na]+ 636.758818 167.1
[M-H]- 612.762324 169.9
[M+NH4]+ 631.803423 179.8
[M+K]+ 652.732758 180.9
[M+H-H2O]+ 596.766860 167.3
[M+HCOO]- 658.767801 183.6
[M+CH3COO]- 672.783451 234.9
[M+Na-2H]- 634.744266 160.5
[M]+ 613.76905142 173.6
[M]- 613.77014858 173.6
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.