CID 206988

M-toluic acid, 7-nitro-8-quinolyl ester

Structural Information

Molecular Formula

C₁₇H₁₂N₂O₄

SMILES

CC1=CC(=CC=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H12N2O4/c1-11-4-2-5-13(10-11)17(20)23-16-14(19(21)22)8-7-12-6-3-9-18-15(12)16/h2-10H,1H3

InChIKey

SPKSUGVDJKSMRI-UHFFFAOYSA-N

Compound name

(7-nitroquinolin-8-yl) 3-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 308.0797 Da
Monoisotopic Mass: 3.8
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]+	309.086976	168.3
[M+Na]+	331.068918	175.3
[M-H]-	307.072424	174.8
[M+NH4]+	326.113523	181.3
[M+K]+	347.042858	167.5
[M+H-H2O]+	291.076960	163.4
[M+HCOO]-	353.077901	190.4
[M+CH3COO]-	367.093551	199.7
[M+Na-2H]-	329.054366	176.0
[M]+	308.07915142	168.7
[M]-	308.08024858	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe