CID 80277

Tetraconazole

Structural Information

Molecular Formula
C13H11Cl2F4N3O
SMILES
C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F
InChI
InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2
InChIKey
LQDARGUHUSPFNL-UHFFFAOYSA-N
Compound name
1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

95
References

37022
Patents

371.0215 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.02878 170.7
[M+Na]+ 394.01072 180.2
[M-H]- 370.01422 167.7
[M+NH4]+ 389.05532 181.7
[M+K]+ 409.98466 173.6
[M+H-H2O]+ 354.01876 158.5
[M+HCOO]- 416.01970 174.8
[M+CH3COO]- 430.03535 211.9
[M+Na-2H]- 391.99617 170.6
[M]+ 371.02095 171.0
[M]- 371.02205 171.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe