CID 34425

7-nitro-8-quinolyl p-anisate

Structural Information

Molecular Formula
C17H12N2O5
SMILES
COC1=CC=C(C=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O5/c1-23-13-7-4-12(5-8-13)17(20)24-16-14(19(21)22)9-6-11-3-2-10-18-15(11)16/h2-10H,1H3
InChIKey
QHUFSOJVTBCVKK-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

324.07462 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.081896 171.2
[M+Na]+ 347.063838 177.9
[M-H]- 323.067344 177.7
[M+NH4]+ 342.108443 183.4
[M+K]+ 363.037778 170.8
[M+H-H2O]+ 307.071880 166.1
[M+HCOO]- 369.072821 193.5
[M+CH3COO]- 383.088471 201.9
[M+Na-2H]- 345.049286 179.1
[M]+ 324.07407142 172.9
[M]- 324.07516858 172.9
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