CID 100760518

Ethyl 3-(2,4-dichlorophenoxymethyl)-1h-1,2,4-triazole-5-carboxylate

Structural Information

Molecular Formula
C12H11Cl2N3O3
SMILES
CCOC(=O)C1=NNC(=N1)COC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C12H11Cl2N3O3/c1-2-19-12(18)11-15-10(16-17-11)6-20-9-4-3-7(13)5-8(9)14/h3-5H,2,6H2,1H3,(H,15,16,17)
InChIKey
XZFVEBOPJXIJHY-UHFFFAOYSA-N
Compound name
ethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.01776 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.02504 164.2
[M+Na]+ 338.00698 174.4
[M-H]- 314.01048 165.4
[M+NH4]+ 333.05158 177.1
[M+K]+ 353.98092 168.7
[M+H-H2O]+ 298.01502 155.9
[M+HCOO]- 360.01596 174.3
[M+CH3COO]- 374.03161 198.7
[M+Na-2H]- 335.99243 165.7
[M]+ 315.01721 169.7
[M]- 315.01831 169.7
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.