CID 3077672

4-((pentachlorophenoxy)methyl)-4-phenyl-1h-1,2,3-triazole

Structural Information

Molecular Formula
C15H8Cl5N3O
SMILES
C1=CC=C(C=C1)N2C=C(N=N2)COC3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C15H8Cl5N3O/c16-10-11(17)13(19)15(14(20)12(10)18)24-7-8-6-23(22-21-8)9-4-2-1-3-5-9/h1-6H,7H2
InChIKey
SYRDNZBBURYTSQ-UHFFFAOYSA-N
Compound name
4-[(2,3,4,5,6-pentachlorophenoxy)methyl]-1-phenyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.911 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.91828 187.7
[M+Na]+ 443.90022 198.4
[M-H]- 419.90372 187.7
[M+NH4]+ 438.94482 196.3
[M+K]+ 459.87416 192.1
[M+H-H2O]+ 403.90826 177.7
[M+HCOO]- 465.90920 182.3
[M+CH3COO]- 479.92485 194.5
[M+Na-2H]- 441.88567 184.3
[M]+ 420.91045 190.2
[M]- 420.91155 190.2
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.