CID 394432

Nsc697884

Structural Information

Molecular Formula
C6H4N8O4
SMILES
C1(=NON=C1N)C2=NOC(=[N+]2[O-])C3=NON=C3N
InChI
InChI=1S/C6H4N8O4/c7-3-1(9-17-11-3)5-13-16-6(14(5)15)2-4(8)12-18-10-2/h(H2,7,11)(H2,8,12)
InChIKey
OGJKQPAPWIJCOB-UHFFFAOYSA-N
Compound name
4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-1,2,5-oxadiazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.03555 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.04283 146.8
[M+Na]+ 275.02477 158.0
[M-H]- 251.02827 152.2
[M+NH4]+ 270.06937 154.8
[M+K]+ 290.99871 153.5
[M+H-H2O]+ 235.03281 142.3
[M+HCOO]- 297.03375 167.8
[M+CH3COO]- 311.04940 185.2
[M+Na-2H]- 273.01022 153.5
[M]+ 252.03500 148.1
[M]- 252.03610 148.1
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.