CID 34426

7-nitro-8-quinolyl m-anisate

Structural Information

Molecular Formula

C₁₇H₁₂N₂O₅

SMILES

COC1=CC=CC(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H12N2O5/c1-23-13-6-2-4-12(10-13)17(20)24-16-14(19(21)22)8-7-11-5-3-9-18-15(11)16/h2-10H,1H3

InChIKey

BTNGQVBBLQCATH-UHFFFAOYSA-N

Compound name

(7-nitroquinolin-8-yl) 3-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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe