CID 379424

Nsc663966

Structural Information

Molecular Formula
C12H7N5O2
SMILES
C1=CC=C(C=C1)N2N=C3C=CC4=[N+](ON=C4C3=N2)[O-]
InChI
InChI=1S/C12H7N5O2/c18-17-10-7-6-9-11(12(10)15-19-17)14-16(13-9)8-4-2-1-3-5-8/h1-7H
InChIKey
OYDOZGXSGKAQOH-UHFFFAOYSA-N
Compound name
3-oxido-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.05997 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06725 151.2
[M+Na]+ 276.04919 164.2
[M-H]- 252.05269 155.0
[M+NH4]+ 271.09379 164.7
[M+K]+ 292.02313 155.4
[M+H-H2O]+ 236.05723 146.2
[M+HCOO]- 298.05817 171.6
[M+CH3COO]- 312.07382 183.8
[M+Na-2H]- 274.03464 161.9
[M]+ 253.05942 154.1
[M]- 253.06052 154.1
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.