CID 65437

Ioglicic acid

Structural Information

Molecular Formula
C13H12I3N3O5
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCC(=O)NC)I
InChI
InChI=1S/C13H12I3N3O5/c1-4(20)19-11-9(15)6(12(22)18-3-5(21)17-2)8(14)7(10(11)16)13(23)24/h3H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)
InChIKey
HHFIATHHSBFCBY-UHFFFAOYSA-N
Compound name
3-acetamido-2,4,6-triiodo-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

457
Patents

670.7911 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.79838 191.4
[M+Na]+ 693.78032 177.9
[M-H]- 669.78382 182.2
[M+NH4]+ 688.82492 190.2
[M+K]+ 709.75426 192.1
[M+H-H2O]+ 653.78836 178.6
[M+HCOO]- 715.78930 195.6
[M+CH3COO]- 729.80495 242.4
[M+Na-2H]- 691.76577 171.9
[M]+ 670.79055 185.8
[M]- 670.79165 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe