CID 135411170

Chembl341971

Structural Information

Molecular Formula
C10H8N4O3
SMILES
COC1=CC2=C(C=C1)[N+](=C(C(=[N+]2[O-])C#N)N)[O-]
InChI
InChI=1S/C10H8N4O3/c1-17-6-2-3-7-8(4-6)13(15)9(5-11)10(12)14(7)16/h2-4H,12H2,1H3
InChIKey
PRBPIJCLGLBRBJ-UHFFFAOYSA-N
Compound name
3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

232.05965 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.06693 156.7
[M+Na]+ 255.04887 167.2
[M-H]- 231.05237 155.7
[M+NH4]+ 250.09347 168.7
[M+K]+ 271.02281 154.4
[M+H-H2O]+ 215.05691 151.3
[M+HCOO]- 277.05785 172.5
[M+CH3COO]- 291.07350 188.8
[M+Na-2H]- 253.03432 164.8
[M]+ 232.05910 148.2
[M]- 232.06020 148.2
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

No patent data available for this compound.