CID 6410505

Brn 0882883

Structural Information

Molecular Formula
C5H5N3O4
SMILES
COC1=C(C=C[N+](=N1)[O-])[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O4/c1-12-5-4(8(10)11)2-3-7(9)6-5/h2-3H,1H3
InChIKey
NYDZZSRFUGEIAM-UHFFFAOYSA-N
Compound name
3-methoxy-4-nitro-1-oxidopyridazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

171.028 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.035276 132.5
[M+Na]+ 194.017218 141.1
[M-H]- 170.020724 133.2
[M+NH4]+ 189.061823 148.1
[M+K]+ 209.991158 131.6
[M+H-H2O]+ 154.025260 134.9
[M+HCOO]- 216.026201 155.7
[M+CH3COO]- 230.041851 164.5
[M+Na-2H]- 192.002666 144.0
[M]+ 171.02745142 130.1
[M]- 171.02854858 130.1
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

patents stripe