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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.07964 163.3
[M+Na]+ 318.06158 172.2
[M-H]- 294.06508 166.3
[M+NH4]+ 313.10618 177.0
[M+K]+ 334.03552 168.7
[M+H-H2O]+ 278.06962 154.2
[M+HCOO]- 340.07056 178.9
[M+CH3COO]- 354.08621 199.3
[M+Na-2H]- 316.04703 165.1
[M]+ 295.07181 169.2
[M]- 295.07291 169.2
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

patents stripe