CID 163820

110607-65-3

Structural Information

Molecular Formula

C₁₃H₁₄ClN₃O₃

SMILES

CCOC(=O)C(C)OC1=NN(C=N1)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H14ClN3O3/c1-3-19-12(18)9(2)20-13-15-8-17(16-13)11-6-4-10(14)5-7-11/h4-9H,3H2,1-2H3

InChIKey

FDOIBGLMQWCNJV-UHFFFAOYSA-N

Compound name

ethyl 2-[[1-(4-chlorophenyl)-1,2,4-triazol-3-yl]oxy]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 295.07236 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	296.079636	163.3
[M+Na]+	318.061578	172.2
[M-H]-	294.065084	166.3
[M+NH4]+	313.106183	177.0
[M+K]+	334.035518	168.7
[M+H-H2O]+	278.069620	154.2
[M+HCOO]-	340.070561	178.9
[M+CH3COO]-	354.086211	199.3
[M+Na-2H]-	316.047026	165.1
[M]+	295.07181142	169.2
[M]-	295.07290858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe