CID 206363

Brn 2913612

Structural Information

Molecular Formula
C14H14I3N3O5
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N(C)CC(=O)O)I)C(=O)NC)I
InChI
InChI=1S/C14H14I3N3O5/c1-5(21)19-12-10(16)7(13(24)18-2)9(15)8(11(12)17)14(25)20(3)4-6(22)23/h4H2,1-3H3,(H,18,24)(H,19,21)(H,22,23)
InChIKey
GKELZQGBXQGTPA-UHFFFAOYSA-N
Compound name
2-[[3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

684.8068 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.81408 190.9
[M+Na]+ 707.79602 177.4
[M-H]- 683.79952 182.5
[M+NH4]+ 702.84062 189.9
[M+K]+ 723.76996 192.4
[M+H-H2O]+ 667.80406 178.2
[M+HCOO]- 729.80500 195.4
[M+CH3COO]- 743.82065 245.9
[M+Na-2H]- 705.78147 171.2
[M]+ 684.80625 186.4
[M]- 684.80735 186.4
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

patents stripe