CID 221858

2-naphthyl 4-nitrobenzoate

Structural Information

Molecular Formula

C₁₇H₁₁NO₄

SMILES

C1=CC=C2C=C(C=CC2=C1)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H11NO4/c19-17(13-5-8-15(9-6-13)18(20)21)22-16-10-7-12-3-1-2-4-14(12)11-16/h1-11H

InChIKey

NVUDBHZHBVZTNS-UHFFFAOYSA-N

Compound name

naphthalen-2-yl 4-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 293.06882 Da
Monoisotopic Mass: 4.2
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]+	294.076096	164.2
[M+Na]+	316.058038	170.4
[M-H]-	292.061544	171.8
[M+NH4]+	311.102643	178.9
[M+K]+	332.031978	162.9
[M+H-H2O]+	276.066080	160.2
[M+HCOO]-	338.067021	187.7
[M+CH3COO]-	352.082671	196.0
[M+Na-2H]-	314.043486	172.2
[M]+	293.06827142	163.9
[M]-	293.06936858	163.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe