CID 11669615

80050-87-9

Structural Information

Molecular Formula
C13H9Cl6N3O2
SMILES
COC1=C(C=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)OC
InChI
InChI=1S/C13H9Cl6N3O2/c1-23-7-4-3-6(5-8(7)24-2)9-20-10(12(14,15)16)22-11(21-9)13(17,18)19/h3-5H,1-2H3
InChIKey
RLYHOBWTMJVPGB-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1654
Patents

448.8826 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.889876 191.0
[M+Na]+ 471.871818 198.6
[M-H]- 447.875324 186.6
[M+NH4]+ 466.916423 196.4
[M+K]+ 487.845758 195.5
[M+H-H2O]+ 431.879860 182.5
[M+HCOO]- 493.880801 177.0
[M+CH3COO]- 507.896451 223.7
[M+Na-2H]- 469.857266 190.0
[M]+ 448.88205142 190.7
[M]- 448.88314858 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe