CID 3072173

Brn 5461029

Structural Information

Molecular Formula
C22H15Cl2F2N3O
SMILES
CC1=C(C=CC(=C1)OCC2=NN=C(N2C3=CC(=C(C=C3)F)Cl)C4=CC=C(C=C4)F)Cl
InChI
InChI=1S/C22H15Cl2F2N3O/c1-13-10-17(7-8-18(13)23)30-12-21-27-28-22(14-2-4-15(25)5-3-14)29(21)16-6-9-20(26)19(24)11-16/h2-11H,12H2,1H3
InChIKey
FJQBBZKCDUPRMI-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-fluorophenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.05603 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.06331 201.6
[M+Na]+ 468.04525 214.3
[M-H]- 444.04875 207.8
[M+NH4]+ 463.08985 209.9
[M+K]+ 484.01919 204.2
[M+H-H2O]+ 428.05329 187.8
[M+HCOO]- 490.05423 210.3
[M+CH3COO]- 504.06988 210.6
[M+Na-2H]- 466.03070 199.2
[M]+ 445.05548 206.1
[M]- 445.05658 206.1
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.