CID 12039372

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

Structural Information

Molecular Formula
C15H11Cl6N3O2
SMILES
COC1=C(C=C(C=C1)/C=C/C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)OC
InChI
InChI=1S/C15H11Cl6N3O2/c1-25-9-5-3-8(7-10(9)26-2)4-6-11-22-12(14(16,17)18)24-13(23-11)15(19,20)21/h3-7H,1-2H3/b6-4+
InChIKey
ZJRNXDIVAGHETA-GQCTYLIASA-N
Compound name
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1577
Patents

474.89825 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.90553 198.8
[M+Na]+ 497.88747 206.1
[M-H]- 473.89097 194.3
[M+NH4]+ 492.93207 203.4
[M+K]+ 513.86141 202.1
[M+H-H2O]+ 457.89551 190.0
[M+HCOO]- 519.89645 184.4
[M+CH3COO]- 533.91210 227.1
[M+Na-2H]- 495.87292 196.9
[M]+ 474.89770 198.5
[M]- 474.89880 198.5
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