CID 322776

8-hydroxy-7-nitroquinoline-5-sulfonic acid

Structural Information

Molecular Formula
C9H6N2O6S
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)
InChIKey
QSIZKIGPOVCSFN-UHFFFAOYSA-N
Compound name
8-hydroxy-7-nitroquinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

269.99466 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.00194 149.0
[M+Na]+ 292.98388 157.6
[M-H]- 268.98738 150.6
[M+NH4]+ 288.02848 163.2
[M+K]+ 308.95782 149.8
[M+H-H2O]+ 252.99192 147.6
[M+HCOO]- 314.99286 164.4
[M+CH3COO]- 329.00851 181.8
[M+Na-2H]- 290.96933 158.5
[M]+ 269.99411 149.8
[M]- 269.99521 149.8
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