CID 200456

3-nitrocinnoline 1-oxide

Structural Information

Molecular Formula
C8H5N3O3
SMILES
C1=CC=C2C(=C1)C=C(N=[N+]2[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H5N3O3/c12-10-7-4-2-1-3-6(7)5-8(9-10)11(13)14/h1-5H
InChIKey
XUUDPWHAWCZIRS-UHFFFAOYSA-N
Compound name
3-nitro-1-oxidocinnolin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.0331 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.040376 137.0
[M+Na]+ 214.022318 145.3
[M-H]- 190.025824 138.3
[M+NH4]+ 209.066923 152.6
[M+K]+ 229.996258 134.0
[M+H-H2O]+ 174.030360 138.8
[M+HCOO]- 236.031301 158.7
[M+CH3COO]- 250.046951 169.1
[M+Na-2H]- 212.007766 150.0
[M]+ 191.03255142 133.3
[M]- 191.03364858 133.3
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.