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]+ 350.11690 182.1
[M+Na]+ 372.09884 187.5
[M-H]- 348.10234 186.8
[M+NH4]+ 367.14344 192.8
[M+K]+ 388.07278 185.7
[M+H-H2O]+ 332.10688 173.2
[M+HCOO]- 394.10782 197.4
[M+CH3COO]- 408.12347 210.8
[M+Na-2H]- 370.08429 181.2
[M]+ 349.10907 188.4
[M]- 349.11017 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