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
1
Annotation Hits

0
References

1759
Patents

448.8826 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.88988 191.0
[M+Na]+ 471.87182 198.6
[M-H]- 447.87532 186.6
[M+NH4]+ 466.91642 196.4
[M+K]+ 487.84576 195.5
[M+H-H2O]+ 431.87986 182.5
[M+HCOO]- 493.88080 177.0
[M+CH3COO]- 507.89645 223.7
[M+Na-2H]- 469.85727 190.0
[M]+ 448.88205 190.7
[M]- 448.88315 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