CID 3046114

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

Structural Information

Molecular Formula
C14H16N2O3S
SMILES
CCOC(=O)C(C)SCC1=NC(=NO1)C2=CC=CC=C2
InChI
InChI=1S/C14H16N2O3S/c1-3-18-14(17)10(2)20-9-12-15-13(16-19-12)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKey
QFEOTCTZCJEGFF-UHFFFAOYSA-N
Compound name
ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

292.08817 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09545 166.5
[M+Na]+ 315.07739 174.2
[M-H]- 291.08089 171.6
[M+NH4]+ 310.12199 180.3
[M+K]+ 331.05133 172.4
[M+H-H2O]+ 275.08543 158.5
[M+HCOO]- 337.08637 182.2
[M+CH3COO]- 351.10202 198.3
[M+Na-2H]- 313.06284 166.7
[M]+ 292.08762 172.9
[M]- 292.08872 172.9
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