CID 130492

6-nitro-1,3,8-trichlorodibenzofuran

Structural Information

Molecular Formula

C₁₂H₄Cl₃NO₃

SMILES

C1=C(C=C(C2=C1C3=C(O2)C=C(C=C3Cl)Cl)[N+](=O)[O-])Cl

InChI

InChI=1S/C12H4Cl3NO3/c13-5-1-7-11-8(15)2-6(14)4-10(11)19-12(7)9(3-5)16(17)18/h1-4H

InChIKey

FDHMWCYHLUFGNL-UHFFFAOYSA-N

Compound name

1,3,8-trichloro-6-nitrodibenzofuran

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 3
Patents: 314.9257 Da
Monoisotopic Mass: 5.6
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]+	315.93298	166.6
[M+Na]+	337.91492	178.8
[M-H]-	313.91842	171.3
[M+NH4]+	332.95952	184.4
[M+K]+	353.88886	170.0
[M+H-H2O]+	297.92296	167.7
[M+HCOO]-	359.92390	176.3
[M+CH3COO]-	373.93955	198.1
[M+Na-2H]-	335.90037	172.6
[M]+	314.92515	173.5
[M]-	314.92625	173.5

Literature stripe

literature stripe

Patent stripe

patents stripe