CID 59799

Brn 0575813

Structural Information

Molecular Formula
C12H8I3N5O2
SMILES
C1=C(C=NC(=C1N)N=NC2=C(C=C(C(=C2I)C(=O)O)I)I)N
InChI
InChI=1S/C12H8I3N5O2/c13-5-2-6(14)10(9(15)8(5)12(21)22)19-20-11-7(17)1-4(16)3-18-11/h1-3H,16-17H2,(H,21,22)
InChIKey
DRVYHVJVLWMORU-UHFFFAOYSA-N
Compound name
3-[(3,5-diaminopyridin-2-yl)diazenyl]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.7812 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.78848 198.7
[M+Na]+ 657.77042 186.7
[M-H]- 633.77392 191.0
[M+NH4]+ 652.81502 197.6
[M+K]+ 673.74436 199.4
[M+H-H2O]+ 617.77846 184.0
[M+HCOO]- 679.77940 205.2
[M+CH3COO]- 693.79505 241.8
[M+Na-2H]- 655.75587 181.1
[M]+ 634.78065 191.5
[M]- 634.78175 191.5
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.