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

6
Patents

318.1328 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.14008 172.3
[M+Na]+ 341.12202 176.3
[M-H]- 317.12552 173.4
[M+NH4]+ 336.16662 182.5
[M+K]+ 357.09596 173.9
[M+H-H2O]+ 301.13006 162.1
[M+HCOO]- 363.13100 191.0
[M+CH3COO]- 377.14665 202.7
[M+Na-2H]- 339.10747 174.3
[M]+ 318.13225 173.6
[M]- 318.13335 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