CID 170671

Dtxsid4068406

Structural Information

Molecular Formula
C14H9Cl6N3O
SMILES
COC1=CC=C(C=C1)C=CC2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C14H9Cl6N3O/c1-24-9-5-2-8(3-6-9)4-7-10-21-11(13(15,16)17)23-12(22-10)14(18,19)20/h2-7H,1H3
InChIKey
MCNPOZMLKGDJGP-UHFFFAOYSA-N
Compound name
2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8093
Patents

444.88766 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.89494 193.7
[M+Na]+ 467.87688 200.7
[M-H]- 443.88038 188.7
[M+NH4]+ 462.92148 198.9
[M+K]+ 483.85082 196.1
[M+H-H2O]+ 427.88492 184.6
[M+HCOO]- 489.88586 179.2
[M+CH3COO]- 503.90151 222.2
[M+Na-2H]- 465.86233 192.4
[M]+ 444.88711 191.5
[M]- 444.88821 191.5
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

No patent data available for this compound.