CID 6014381

42573-57-9

Structural Information

Molecular Formula
C14H9Cl6N3O
SMILES
COC1=CC=C(C=C1)/C=C/C2=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/b7-4+
InChIKey
MCNPOZMLKGDJGP-QPJJXVBHSA-N
Compound name
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13035
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

literature stripe

Patent stripe

patents stripe