CID 17518

1,3,5-trichloro-2,4,6-trinitrobenzene

Structural Information

Molecular Formula
C6Cl3N3O6
SMILES
C1(=C(C(=C(C(=C1Cl)[N+](=O)[O-])Cl)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C6Cl3N3O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16
InChIKey
LZMONXBJUOXABQ-UHFFFAOYSA-N
Compound name
1,3,5-trichloro-2,4,6-trinitrobenzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

94
Patents

314.88525 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.89253 169.6
[M+Na]+ 337.87447 175.2
[M-H]- 313.87797 170.2
[M+NH4]+ 332.91907 190.2
[M+K]+ 353.84841 161.6
[M+H-H2O]+ 297.88251 179.5
[M+HCOO]- 359.88345 203.8
[M+CH3COO]- 373.89910 189.7
[M+Na-2H]- 335.85992 174.2
[M]+ 314.88470 168.8
[M]- 314.88580 168.8
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