CID 38529

Brn 2781487

Structural Information

Molecular Formula
C13H13I3N2O5
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)CC(=O)NCCO)I
InChI
InChI=1S/C13H13I3N2O5/c1-5(20)18-12-10(15)6(4-7(21)17-2-3-19)9(14)8(11(12)16)13(22)23/h19H,2-4H2,1H3,(H,17,21)(H,18,20)(H,22,23)
InChIKey
AMZAGJCNCHZARH-UHFFFAOYSA-N
Compound name
3-acetamido-5-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.7959 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.80318 190.9
[M+Na]+ 680.78512 177.5
[M-H]- 656.78862 180.5
[M+NH4]+ 675.82972 189.7
[M+K]+ 696.75906 191.1
[M+H-H2O]+ 640.79316 178.2
[M+HCOO]- 702.79410 194.0
[M+CH3COO]- 716.80975 238.2
[M+Na-2H]- 678.77057 171.3
[M]+ 657.79535 185.4
[M]- 657.79645 185.4
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.