CID 382091

Nsc669450

Structural Information

Molecular Formula
C12H6N6O3
SMILES
C1=CC(=CC=C1N2N=C3C=CC4=NON=C4C3=N2)[N+](=O)[O-]
InChI
InChI=1S/C12H6N6O3/c19-18(20)8-3-1-7(2-4-8)17-13-9-5-6-10-12(11(9)14-17)16-21-15-10/h1-6H
InChIKey
DTWCJQWJGNIOSC-UHFFFAOYSA-N
Compound name
7-(4-nitrophenyl)triazolo[4,5-g][2,1,3]benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

282.05014 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.05742 155.7
[M+Na]+ 305.03936 167.7
[M-H]- 281.04286 161.0
[M+NH4]+ 300.08396 168.0
[M+K]+ 321.01330 160.1
[M+H-H2O]+ 265.04740 150.3
[M+HCOO]- 327.04834 177.8
[M+CH3COO]- 341.06399 192.8
[M+Na-2H]- 303.02481 167.1
[M]+ 282.04959 159.7
[M]- 282.05069 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.