CID 163821

110607-69-7

Structural Information

Molecular Formula
C14H16ClN3O3
SMILES
CCOC(=O)C(C)OC1=NN(C(=N1)C)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C14H16ClN3O3/c1-4-20-13(19)9(2)21-14-16-10(3)18(17-14)12-7-5-6-11(15)8-12/h5-9H,4H2,1-3H3
InChIKey
ABWKJXUCCMIVTI-UHFFFAOYSA-N
Compound name
ethyl 2-[[1-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]oxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

309.088 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.09528 167.7
[M+Na]+ 332.07722 177.1
[M-H]- 308.08072 171.0
[M+NH4]+ 327.12182 181.2
[M+K]+ 348.05116 173.4
[M+H-H2O]+ 292.08526 158.9
[M+HCOO]- 354.08620 183.0
[M+CH3COO]- 368.10185 203.5
[M+Na-2H]- 330.06267 168.4
[M]+ 309.08745 174.4
[M]- 309.08855 174.4
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

patents stripe