CID 70396

4-nitrophenyl benzoate

Structural Information

Molecular Formula

C₁₃H₉NO₄

SMILES

C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H9NO4/c15-13(10-4-2-1-3-5-10)18-12-8-6-11(7-9-12)14(16)17/h1-9H

InChIKey

GMKZBFFLCONHDE-UHFFFAOYSA-N

Compound name

(4-nitrophenyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 195
Patents: 243.05316 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]+	244.06044	150.2
[M+Na]+	266.04238	165.0
[M+NH4]+	261.08698	158.3
[M+K]+	282.01632	161.0
[M-H]-	242.04588	155.4
[M+Na-2H]-	264.02783	159.4
[M]+	243.05261	153.7
[M]-	243.05371	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe