CID 517855

3,5-dinitro-benzoic acid benzyl ester

Structural Information

Molecular Formula

C₁₄H₁₀N₂O₆

SMILES

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

InChI

InChI=1S/C14H10N2O6/c17-14(22-9-10-4-2-1-3-5-10)11-6-12(15(18)19)8-13(7-11)16(20)21/h1-8H,9H2

InChIKey

ULVFRRGXEDYWEM-UHFFFAOYSA-N

Compound name

benzyl 3,5-dinitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 302.0539 Da
Monoisotopic Mass: 3.6
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]+	303.06118	167.2
[M+Na]+	325.04312	171.5
[M-H]-	301.04662	173.6
[M+NH4]+	320.08772	179.1
[M+K]+	341.01706	161.4
[M+H-H2O]+	285.05116	167.5
[M+HCOO]-	347.05210	191.9
[M+CH3COO]-	361.06775	191.3
[M+Na-2H]-	323.02857	174.5
[M]+	302.05335	165.3
[M]-	302.05445	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe