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

1
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

literature stripe

Patent stripe

patents stripe