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

21389
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

literature stripe

Patent stripe

patents stripe