CID 4108158

1,3-dinitro-2,4,5,6-tetrachlorobenzene

Structural Information

Molecular Formula
C6Cl4N2O4
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C6Cl4N2O4/c7-1-2(8)5(11(13)14)4(10)6(3(1)9)12(15)16
InChIKey
YXODCXKIYJZGJP-UHFFFAOYSA-N
Compound name
1,2,3,5-tetrachloro-4,6-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

303.8612 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.86848 163.5
[M+Na]+ 326.85042 170.9
[M-H]- 302.85392 162.9
[M+NH4]+ 321.89502 176.9
[M+K]+ 342.82436 160.4
[M+H-H2O]+ 286.85846 170.5
[M+HCOO]- 348.85940 169.1
[M+CH3COO]- 362.87505 192.3
[M+Na-2H]- 324.83587 165.8
[M]+ 303.86065 163.6
[M]- 303.86175 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe