CID 49649

67227-33-2

Structural Information

Molecular Formula
C12H10I3N3O5
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCC(=O)O)I)C(=O)N)I
InChI
InChI=1S/C12H10I3N3O5/c1-3(19)18-10-8(14)5(11(16)22)7(13)6(9(10)15)12(23)17-2-4(20)21/h2H2,1H3,(H2,16,22)(H,17,23)(H,18,19)(H,20,21)
InChIKey
JEEBABYLDYQJPC-UHFFFAOYSA-N
Compound name
2-[(3-acetamido-5-carbamoyl-2,4,6-triiodobenzoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

656.7755 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.78278 190.5
[M+Na]+ 679.76472 177.2
[M-H]- 655.76822 181.1
[M+NH4]+ 674.80932 189.4
[M+K]+ 695.73866 191.4
[M+H-H2O]+ 639.77276 177.7
[M+HCOO]- 701.77370 194.5
[M+CH3COO]- 715.78935 240.9
[M+Na-2H]- 677.75017 170.5
[M]+ 656.77495 184.2
[M]- 656.77605 184.2
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