CID 155390176

Ethyl 2-{[(benzyloxy)carbonyl]amino}-3-(1h-1,2,4-triazol-3-yl)propanoate

Structural Information

Molecular Formula
C15H18N4O4
SMILES
CCOC(=O)C(CC1=NC=NN1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C15H18N4O4/c1-2-22-14(20)12(8-13-16-10-17-19-13)18-15(21)23-9-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,18,21)(H,16,17,19)
InChIKey
SWERMZZSYZQJCU-UHFFFAOYSA-N
Compound name
ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

318.1328 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.140076 172.3
[M+Na]+ 341.122018 176.3
[M-H]- 317.125524 173.4
[M+NH4]+ 336.166623 182.5
[M+K]+ 357.095958 173.9
[M+H-H2O]+ 301.130060 162.1
[M+HCOO]- 363.131001 191.0
[M+CH3COO]- 377.146651 202.7
[M+Na-2H]- 339.107466 174.3
[M]+ 318.13225142 173.6
[M]- 318.13334858 173.6
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