CID 6399355

Nsc669452

Structural Information

Molecular Formula
C6H2N6O3
SMILES
C1=C(C2=NON=C2C3=NNN=C31)[N+](=O)[O-]
InChI
InChI=1S/C6H2N6O3/c13-12(14)3-1-2-4(8-11-7-2)6-5(3)9-15-10-6/h1H,(H,7,8,11)
InChIKey
UPBSKJLZVLKIQT-UHFFFAOYSA-N
Compound name
4-nitro-7H-triazolo[4,5-g][2,1,3]benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.01884 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.02612 133.6
[M+Na]+ 229.00806 146.0
[M-H]- 205.01156 134.4
[M+NH4]+ 224.05266 148.7
[M+K]+ 244.98200 139.8
[M+H-H2O]+ 189.01610 130.0
[M+HCOO]- 251.01704 155.3
[M+CH3COO]- 265.03269 175.2
[M+Na-2H]- 226.99351 146.5
[M]+ 206.01829 136.1
[M]- 206.01939 136.1
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.