CID 60061

Brn 0449299

Structural Information

Molecular Formula
C12H7I3N4O3
SMILES
C1=C(C(=O)NC(=C1)N)N=NC2=C(C=C(C(=C2I)C(=O)O)I)I
InChI
InChI=1S/C12H7I3N4O3/c13-4-3-5(14)10(9(15)8(4)12(21)22)19-18-6-1-2-7(16)17-11(6)20/h1-3H,(H,21,22)(H3,16,17,20)
InChIKey
ZAMIPRRWRQNNJF-UHFFFAOYSA-N
Compound name
3-[(6-amino-2-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

635.7652 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.77248 193.8
[M+Na]+ 658.75442 182.1
[M-H]- 634.75792 185.5
[M+NH4]+ 653.79902 192.5
[M+K]+ 674.72836 194.5
[M+H-H2O]+ 618.76246 179.4
[M+HCOO]- 680.76340 199.5
[M+CH3COO]- 694.77905 238.6
[M+Na-2H]- 656.73987 176.7
[M]+ 635.76465 187.0
[M]- 635.76575 187.0
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.