CID 3046120

Ethyl 2-(s-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thiopropionylglycinate

Structural Information

Molecular Formula
C16H19N3O4S
SMILES
CCOC(=O)CNC(=O)C(C)SCC1=NC(=NO1)C2=CC=CC=C2
InChI
InChI=1S/C16H19N3O4S/c1-3-22-14(20)9-17-16(21)11(2)24-10-13-18-15(19-23-13)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,21)
InChIKey
GQDZQNFNFVMPEJ-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

349.10962 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.116896 182.1
[M+Na]+ 372.098838 187.5
[M-H]- 348.102344 186.8
[M+NH4]+ 367.143443 192.8
[M+K]+ 388.072778 185.7
[M+H-H2O]+ 332.106880 173.2
[M+HCOO]- 394.107821 197.4
[M+CH3COO]- 408.123471 210.8
[M+Na-2H]- 370.084286 181.2
[M]+ 349.10907142 188.4
[M]- 349.11016858 188.4
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