CID 206994

8-quinolinol, 7-nitro-, o-nitrobenzoate (ester)

Structural Information

Molecular Formula
C16H9N3O6
SMILES
C1=CC=C(C(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H9N3O6/c20-16(11-5-1-2-6-12(11)18(21)22)25-15-13(19(23)24)8-7-10-4-3-9-17-14(10)15/h1-9H
InChIKey
PPFWJTQUPRVVLQ-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

339.04913 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.05641 173.3
[M+Na]+ 362.03835 177.8
[M-H]- 338.04185 179.5
[M+NH4]+ 357.08295 183.1
[M+K]+ 378.01229 166.9
[M+H-H2O]+ 322.04639 172.2
[M+HCOO]- 384.04733 195.5
[M+CH3COO]- 398.06298 199.0
[M+Na-2H]- 360.02380 183.0
[M]+ 339.04858 171.4
[M]- 339.04968 171.4
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

patents stripe