CID 3072174

Brn 5463091

Structural Information

Molecular Formula
C22H14Cl4FN3O
SMILES
CC1=C(C=CC(=C1)OCC2=NN=C(N2C3=CC(=C(C=C3)F)Cl)C4=C(C=C(C=C4)Cl)Cl)Cl
InChI
InChI=1S/C22H14Cl4FN3O/c1-12-8-15(4-6-17(12)24)31-11-21-28-29-22(16-5-2-13(23)9-18(16)25)30(21)14-3-7-20(27)19(26)10-14/h2-10H,11H2,1H3
InChIKey
IHVIAKLGAOLZSO-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(2,4-dichlorophenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.9875 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.99478 208.4
[M+Na]+ 517.97672 220.5
[M-H]- 493.98022 212.4
[M+NH4]+ 513.02132 214.9
[M+K]+ 533.95066 211.6
[M+H-H2O]+ 477.98476 195.7
[M+HCOO]- 539.98570 206.8
[M+CH3COO]- 554.00135 215.3
[M+Na-2H]- 515.96217 203.5
[M]+ 494.98695 213.6
[M]- 494.98805 213.6
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.