CID 3072172

Brn 5461030

Structural Information

Molecular Formula
C22H15Cl3FN3O
SMILES
CC1=C(C=CC(=C1)OCC2=NN=C(N2C3=CC(=C(C=C3)F)Cl)C4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C22H15Cl3FN3O/c1-13-10-17(7-8-18(13)24)30-12-21-27-28-22(14-2-4-15(23)5-3-14)29(21)16-6-9-20(26)19(25)11-16/h2-11H,12H2,1H3
InChIKey
DVZTZYFPYMYSHJ-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-chlorophenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.02646 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.03374 203.9
[M+Na]+ 484.01568 216.1
[M-H]- 460.01918 209.8
[M+NH4]+ 479.06028 211.7
[M+K]+ 499.98962 206.5
[M+H-H2O]+ 444.02372 191.0
[M+HCOO]- 506.02466 208.0
[M+CH3COO]- 520.04031 212.1
[M+Na-2H]- 482.00113 201.0
[M]+ 461.02591 209.5
[M]- 461.02701 209.5
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.