CID 5955

4-nitroquinoline n-oxide

Structural Information

Molecular Formula
C9H6N2O3
SMILES
C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
InChIKey
YHQDZJICGQWFHK-UHFFFAOYSA-N
Compound name
4-nitro-1-oxidoquinolin-1-ium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1552
References

2957
Patents

190.03784 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.045116 137.8
[M+Na]+ 213.027058 145.7
[M-H]- 189.030564 140.3
[M+NH4]+ 208.071663 154.8
[M+K]+ 229.000998 134.4
[M+H-H2O]+ 173.035100 140.4
[M+HCOO]- 235.036041 160.5
[M+CH3COO]- 249.051691 169.3
[M+Na-2H]- 211.012506 149.8
[M]+ 190.03729142 134.2
[M]- 190.03838858 134.2
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