CID 67227

130-59-6

Structural Information

Molecular Formula
C10H5N3O6S
SMILES
C1=CC2=C(C=C3C(=C2C=C1[N+](=O)[O-])N=NO3)S(=O)(=O)O
InChI
InChI=1S/C10H5N3O6S/c14-13(15)5-1-2-6-7(3-5)10-8(19-12-11-10)4-9(6)20(16,17)18/h1-4H,(H,16,17,18)
InChIKey
SQHJNWIFJGDCQA-UHFFFAOYSA-N
Compound name
8-nitrobenzo[e][1,2,3]benzoxadiazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

294.9899 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.997176 155.7
[M+Na]+ 317.979118 166.6
[M-H]- 293.982624 159.8
[M+NH4]+ 313.023723 169.9
[M+K]+ 333.953058 160.1
[M+H-H2O]+ 277.987160 154.3
[M+HCOO]- 339.988101 172.3
[M+CH3COO]- 354.003751 188.0
[M+Na-2H]- 315.964566 167.7
[M]+ 294.98935142 160.6
[M]- 294.99044858 160.6
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.