CID 12792425

1-(dichlorophenylmethyl)-4-nitrobenzene

Structural Information

Molecular Formula

C₁₃H₉Cl₂NO₂

SMILES

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

InChI

InChI=1S/C13H9Cl2NO2/c14-13(15,10-4-2-1-3-5-10)11-6-8-12(9-7-11)16(17)18/h1-9H

InChIKey

QQXNXLXYPCALKG-UHFFFAOYSA-N

Compound name

1-[dichloro(phenyl)methyl]-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 281.00104 Da
Monoisotopic Mass: 4.8
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]+	282.008316	160.4
[M+Na]+	303.990258	167.8
[M-H]-	279.993764	166.0
[M+NH4]+	299.034863	176.3
[M+K]+	319.964198	158.3
[M+H-H2O]+	263.998300	159.5
[M+HCOO]-	325.999241	174.7
[M+CH3COO]-	340.014891	190.4
[M+Na-2H]-	301.975706	168.1
[M]+	281.00049142	161.5
[M]-	281.00158858	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe