CID 9867644

2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine

Structural Information

Molecular Formula
C12H5Cl6N3O2
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NC(=NC(=N3)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C12H5Cl6N3O2/c13-11(14,15)9-19-8(20-10(21-9)12(16,17)18)5-1-2-6-7(3-5)23-4-22-6/h1-3H,4H2
InChIKey
BFQFFNWLTHFJOZ-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2580
Patents

432.8513 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.85858 193.8
[M+Na]+ 455.84052 201.2
[M-H]- 431.84402 190.7
[M+NH4]+ 450.88512 199.2
[M+K]+ 471.81446 199.9
[M+H-H2O]+ 415.84856 184.7
[M+HCOO]- 477.84950 177.0
[M+CH3COO]- 491.86515 197.8
[M+Na-2H]- 453.82597 192.9
[M]+ 432.85075 192.2
[M]- 432.85185 192.2
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