CID 3072167

Brn 5458566

Structural Information

Molecular Formula
C21H14Cl2FN3O
SMILES
C1=CC=C(C=C1)OCC2=NN=C(N2C3=CC(=C(C=C3)F)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H14Cl2FN3O/c22-15-8-6-14(7-9-15)21-26-25-20(13-28-17-4-2-1-3-5-17)27(21)16-10-11-19(24)18(23)12-16/h1-12H,13H2
InChIKey
HAYHAGYTNISWID-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.0498 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.05708 194.0
[M+Na]+ 436.03902 205.3
[M-H]- 412.04252 200.9
[M+NH4]+ 431.08362 203.1
[M+K]+ 452.01296 195.8
[M+H-H2O]+ 396.04706 180.9
[M+HCOO]- 458.04800 204.0
[M+CH3COO]- 472.06365 203.3
[M+Na-2H]- 434.02447 194.1
[M]+ 413.04925 198.2
[M]- 413.05035 198.2
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.