CID 387102

5-nitrocinnoline

Structural Information

Molecular Formula
C8H5N3O2
SMILES
C1=CC2=C(C=CN=N2)C(=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H5N3O2/c12-11(13)8-3-1-2-7-6(8)4-5-9-10-7/h1-5H
InChIKey
CPVUBWULXBRCAQ-UHFFFAOYSA-N
Compound name
5-nitrocinnoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

175.03818 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.04546 130.5
[M+Na]+ 198.02740 139.2
[M-H]- 174.03090 132.8
[M+NH4]+ 193.07200 148.1
[M+K]+ 214.00134 132.7
[M+H-H2O]+ 158.03544 127.5
[M+HCOO]- 220.03638 153.8
[M+CH3COO]- 234.05203 173.7
[M+Na-2H]- 196.01285 143.2
[M]+ 175.03763 129.0
[M]- 175.03873 129.0
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

No patent data available for this compound.