CID 3359041

2,4-dichloro-1,3,5-trinitrobenzene

Structural Information

Molecular Formula
C6HCl2N3O6
SMILES
C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C6HCl2N3O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H
InChIKey
VNOJQYPHLMLHGQ-UHFFFAOYSA-N
Compound name
2,4-dichloro-1,3,5-trinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

280.92422 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.93150 161.1
[M+Na]+ 303.91344 167.1
[M-H]- 279.91694 163.2
[M+NH4]+ 298.95804 183.9
[M+K]+ 319.88738 153.2
[M+H-H2O]+ 263.92148 170.1
[M+HCOO]- 325.92242 198.4
[M+CH3COO]- 339.93807 183.5
[M+Na-2H]- 301.89889 167.9
[M]+ 280.92367 159.8
[M]- 280.92477 159.8
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