CID 207003

8-quinolinol, 7-nitro-, acetylsalicylate

Structural Information

Molecular Formula

C₁₈H₁₂N₂O₆

SMILES

CC(=O)OC1=CC=CC=C1C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H12N2O6/c1-11(21)25-15-7-3-2-6-13(15)18(22)26-17-14(20(23)24)9-8-12-5-4-10-19-16(12)17/h2-10H,1H3

InChIKey

NMMUVLBAZSBTSM-UHFFFAOYSA-N

Compound name

(7-nitroquinolin-8-yl) 2-acetyloxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 352.06955 Da
Monoisotopic Mass: 3.2
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]+	353.076826	177.2
[M+Na]+	375.058768	183.2
[M-H]-	351.062274	183.6
[M+NH4]+	370.103373	187.9
[M+K]+	391.032708	176.6
[M+H-H2O]+	335.066810	171.9
[M+HCOO]-	397.067751	198.4
[M+CH3COO]-	411.083401	206.2
[M+Na-2H]-	373.044216	183.8
[M]+	352.06900142	179.2
[M]-	352.07009858	179.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe