CID 3072169

Brn 5460954

Structural Information

Molecular Formula
C21H13Cl3FN3O
SMILES
C1=CC=C(C=C1)OCC2=NN=C(N2C3=CC(=C(C=C3)F)Cl)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H13Cl3FN3O/c22-13-6-8-16(17(23)10-13)21-27-26-20(12-29-15-4-2-1-3-5-15)28(21)14-7-9-19(25)18(24)11-14/h1-11H,12H2
InChIKey
GCVKTJJXEQMGRJ-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-3-(2,4-dichlorophenyl)-5-(phenoxymethyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.01083 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.01811 201.5
[M+Na]+ 470.00005 220.5
[M+NH4]+ 465.04465 209.0
[M+K]+ 485.97399 210.8
[M-H]- 446.00355 206.9
[M+Na-2H]- 467.98550 212.0
[M]+ 447.01028 206.8
[M]- 447.01138 206.8
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.