CID 214168

27811-88-7

Structural Information

Molecular Formula
C6HCl3N2O4
SMILES
C1=C(C(=C(C(=C1Cl)Cl)Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6HCl3N2O4/c7-2-1-3(10(12)13)6(11(14)15)5(9)4(2)8/h1H
InChIKey
AKQZAPAZPCWKJI-UHFFFAOYSA-N
Compound name
1,2,3-trichloro-4,5-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

269.90018 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.90746 154.6
[M+Na]+ 292.88940 162.6
[M-H]- 268.89290 155.9
[M+NH4]+ 287.93400 169.8
[M+K]+ 308.86334 151.5
[M+H-H2O]+ 252.89744 161.1
[M+HCOO]- 314.89838 166.0
[M+CH3COO]- 328.91403 185.1
[M+Na-2H]- 290.87485 159.4
[M]+ 269.89963 155.3
[M]- 269.90073 155.3
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