CID 23038

2,4,6-tris(trichloromethyl)-1,3,5-triazine

Structural Information

Molecular Formula
C6Cl9N3
SMILES
C1(=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C6Cl9N3/c7-4(8,9)1-16-2(5(10,11)12)18-3(17-1)6(13,14)15
InChIKey
DXUMYHZTYVPBEZ-UHFFFAOYSA-N
Compound name
2,4,6-tris(trichloromethyl)-1,3,5-triazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

9198
Patents

428.72888 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.73616 204.9
[M+Na]+ 451.71810 206.0
[M-H]- 427.72160 191.4
[M+NH4]+ 446.76270 206.3
[M+K]+ 467.69204 207.4
[M+H-H2O]+ 411.72614 196.4
[M+HCOO]- 473.72708 177.7
[M+CH3COO]- 487.74273 224.0
[M+Na-2H]- 449.70355 196.9
[M]+ 428.72833 189.1
[M]- 428.72943 189.1
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