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]+ 192.04038 137.0
[M+Na]+ 214.02232 145.3
[M-H]- 190.02582 138.3
[M+NH4]+ 209.06692 152.6
[M+K]+ 229.99626 134.0
[M+H-H2O]+ 174.03036 138.8
[M+HCOO]- 236.03130 158.7
[M+CH3COO]- 250.04695 169.1
[M+Na-2H]- 212.00777 150.0
[M]+ 191.03255 133.3
[M]- 191.03365 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.