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

9840
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

literature stripe

Patent stripe

patents stripe