CID 3009089

Schembl11188490

Structural Information

Molecular Formula
C17H13Cl4N3O
SMILES
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H13Cl4N3O/c18-12-2-1-11(15(20)5-12)8-25-17(7-24-10-22-9-23-24)14-4-3-13(19)6-16(14)21/h1-6,9-10,17H,7-8H2
InChIKey
OBLLZPQPZHJHPR-UHFFFAOYSA-N
Compound name
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

414.98126 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.98854 187.5
[M+Na]+ 437.97048 197.0
[M-H]- 413.97398 189.3
[M+NH4]+ 433.01508 196.6
[M+K]+ 453.94442 189.7
[M+H-H2O]+ 397.97852 177.0
[M+HCOO]- 459.97946 186.5
[M+CH3COO]- 473.99511 195.0
[M+Na-2H]- 435.95593 185.5
[M]+ 414.98071 191.7
[M]- 414.98181 191.7
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