CID 19163

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

Structural Information

Molecular Formula
C12H7Cl6N3O
SMILES
COC1=CC=C(C=C1)C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C12H7Cl6N3O/c1-22-7-4-2-6(3-5-7)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18/h2-5H,1H3
InChIKey
QRHHZFRCJDAUNA-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15449
Patents

418.87204 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.87932 185.8
[M+Na]+ 441.86126 193.1
[M-H]- 417.86476 181.0
[M+NH4]+ 436.90586 191.8
[M+K]+ 457.83520 189.4
[M+H-H2O]+ 401.86930 177.0
[M+HCOO]- 463.87024 171.7
[M+CH3COO]- 477.88589 218.8
[M+Na-2H]- 439.84671 185.5
[M]+ 418.87149 183.6
[M]- 418.87259 183.6
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

No patent data available for this compound.