CID 57590

Brn 0501153

Structural Information

Molecular Formula
C12H8I3N5O3
SMILES
C1=C(C(=C(C(=C1I)N=NC2=C(NC(=CC2=O)N)N)I)C(=O)O)I
InChI
InChI=1S/C12H8I3N5O3/c13-3-1-4(14)9(8(15)7(3)12(22)23)19-20-10-5(21)2-6(16)18-11(10)17/h1-2H,(H,22,23)(H5,16,17,18,21)
InChIKey
YWLBBCDGLUBCMB-UHFFFAOYSA-N
Compound name
3-[(2,6-diamino-4-oxo-1H-pyridin-3-yl)diazenyl]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.7761 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.78338 200.8
[M+Na]+ 673.76532 189.1
[M-H]- 649.76882 192.7
[M+NH4]+ 668.80992 199.0
[M+K]+ 689.73926 201.5
[M+H-H2O]+ 633.77336 186.3
[M+HCOO]- 695.77430 206.6
[M+CH3COO]- 709.78995 242.4
[M+Na-2H]- 671.75077 182.6
[M]+ 650.77555 193.2
[M]- 650.77665 193.2
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

No patent data available for this compound.