CID 17893

Nsc-408734

Structural Information

Molecular Formula
C11H11N7O2
SMILES
C1=CC(=CC=C1C(=O)O)N=NC2=C(N=C(N=C2N)N)N
InChI
InChI=1S/C11H11N7O2/c12-8-7(9(13)16-11(14)15-8)18-17-6-3-1-5(2-4-6)10(19)20/h1-4H,(H,19,20)(H6,12,13,14,15,16)
InChIKey
KJXBXATYKAWGBL-UHFFFAOYSA-N
Compound name
4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

50
Patents

273.0974 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10468 159.4
[M+Na]+ 296.08662 167.5
[M-H]- 272.09012 165.0
[M+NH4]+ 291.13122 171.5
[M+K]+ 312.06056 164.4
[M+H-H2O]+ 256.09466 149.5
[M+HCOO]- 318.09560 186.7
[M+CH3COO]- 332.11125 213.1
[M+Na-2H]- 294.07207 165.0
[M]+ 273.09685 156.3
[M]- 273.09795 156.3
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.