CID 3033865

Fenchlorazole-ethyl

Structural Information

Molecular Formula
C12H8Cl5N3O2
SMILES
CCOC(=O)C1=NN(C(=N1)C(Cl)(Cl)Cl)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3
InChIKey
GMBRUAIJEFRHFQ-UHFFFAOYSA-N
Compound name
ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

10105
Patents

400.9059 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.91318 182.3
[M+Na]+ 423.89512 191.7
[M-H]- 399.89862 180.3
[M+NH4]+ 418.93972 191.7
[M+K]+ 439.86906 186.8
[M+H-H2O]+ 383.90316 174.3
[M+HCOO]- 445.90410 175.0
[M+CH3COO]- 459.91975 215.5
[M+Na-2H]- 421.88057 179.7
[M]+ 400.90535 184.2
[M]- 400.90645 184.2
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.