CID 11565943

Ethyl 2-[3-ethyl-5-oxo-4-(p-tolylmethylamino)-1,2,4-triazol-1-yl]acetate

Structural Information

Molecular Formula
C16H22N4O3
SMILES
CCC1=NN(C(=O)N1NCC2=CC=C(C=C2)C)CC(=O)OCC
InChI
InChI=1S/C16H22N4O3/c1-4-14-18-19(11-15(21)23-5-2)16(22)20(14)17-10-13-8-6-12(3)7-9-13/h6-9,17H,4-5,10-11H2,1-3H3
InChIKey
NQUFQOAJWNTMJL-UHFFFAOYSA-N
Compound name
ethyl 2-[3-ethyl-4-[(4-methylphenyl)methylamino]-5-oxo-1,2,4-triazol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1692 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.17648 175.1
[M+Na]+ 341.15842 183.5
[M-H]- 317.16192 178.5
[M+NH4]+ 336.20302 187.4
[M+K]+ 357.13236 179.8
[M+H-H2O]+ 301.16646 165.4
[M+HCOO]- 363.16740 196.6
[M+CH3COO]- 377.18305 210.5
[M+Na-2H]- 339.14387 176.1
[M]+ 318.16865 180.2
[M]- 318.16975 180.2
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

No patent data available for this compound.