CID 13428

2,3,4,5-tetrachloronitrobenzene

Structural Information

Molecular Formula
C6HCl4NO2
SMILES
C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6HCl4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H
InChIKey
MTBYTWZDRVOMBR-UHFFFAOYSA-N
Compound name
1,2,3,4-tetrachloro-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

13
References

1062
Patents

258.87613 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.88341 148.7
[M+Na]+ 281.86535 158.5
[M-H]- 257.86885 148.8
[M+NH4]+ 276.90995 165.5
[M+K]+ 297.83929 150.3
[M+H-H2O]+ 241.87339 151.5
[M+HCOO]- 303.87433 153.9
[M+CH3COO]- 317.88998 189.0
[M+Na-2H]- 279.85080 151.5
[M]+ 258.87558 149.8
[M]- 258.87668 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.