CID 3072170

Brn 5460200

Structural Information

Molecular Formula
C23H18Cl2FN3O
SMILES
CC1=CC=C(C=C1)C2=NN=C(N2C3=CC(=C(C=C3)F)Cl)COC4=CC(=C(C=C4)Cl)C
InChI
InChI=1S/C23H18Cl2FN3O/c1-14-3-5-16(6-4-14)23-28-27-22(13-30-18-8-9-19(24)15(2)11-18)29(23)17-7-10-21(26)20(25)12-17/h3-12H,13H2,1-2H3
InChIKey
VRJUAJLWVAKXSG-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methylphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.0811 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.08838 204.0
[M+Na]+ 464.07032 216.1
[M-H]- 440.07382 211.3
[M+NH4]+ 459.11492 212.5
[M+K]+ 480.04426 206.4
[M+H-H2O]+ 424.07836 190.9
[M+HCOO]- 486.07930 213.3
[M+CH3COO]- 500.09495 213.0
[M+Na-2H]- 462.05577 201.5
[M]+ 441.08055 209.6
[M]- 441.08165 209.6
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.