CID 135409219

Nsc669454

Structural Information

Molecular Formula
C12H6N6O4
SMILES
C1=CC=C(C=C1)N2N=C3C(=C(C4=NON=C4C3=N2)O)[N+](=O)[O-]
InChI
InChI=1S/C12H6N6O4/c19-12-10-8(15-22-16-10)7-9(11(12)18(20)21)14-17(13-7)6-4-2-1-3-5-6/h1-5,19H
InChIKey
SHOLTNAKNPDSFG-UHFFFAOYSA-N
Compound name
5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.04504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05232 158.9
[M+Na]+ 321.03426 170.9
[M-H]- 297.03776 163.5
[M+NH4]+ 316.07886 170.0
[M+K]+ 337.00820 163.2
[M+H-H2O]+ 281.04230 154.1
[M+HCOO]- 343.04324 179.7
[M+CH3COO]- 357.05889 193.7
[M+Na-2H]- 319.01971 169.6
[M]+ 298.04449 162.9
[M]- 298.04559 162.9
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.