CID 394430

296244-55-8

Structural Information

Molecular Formula
C6H4N8O4
SMILES
C1(=NO[N+](=C1C2=NON=C2N)[O-])C3=NON=C3N
InChI
InChI=1S/C6H4N8O4/c7-5-2(9-16-12-5)1-4(14(15)18-11-1)3-6(8)13-17-10-3/h(H2,7,12)(H2,8,13)
InChIKey
QWYCOYVXFGGHNW-UHFFFAOYSA-N
Compound name
4-[4-(4-amino-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

252.03555 Da
Monoisotopic Mass

-1.7
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

literature stripe

Patent stripe

patents stripe