CID 2436027

735336-29-5

Structural Information

Molecular Formula
C16H17N3O4S
SMILES
C1CN(CCC1C(=O)O)C(=O)CSC2=NN=C(O2)C3=CC=CC=C3
InChI
InChI=1S/C16H17N3O4S/c20-13(19-8-6-12(7-9-19)15(21)22)10-24-16-18-17-14(23-16)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22)
InChIKey
KEHBRYUBDOXNGF-UHFFFAOYSA-N
Compound name
1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

347.09396 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.101236 178.5
[M+Na]+ 370.083178 184.0
[M-H]- 346.086684 183.4
[M+NH4]+ 365.127783 187.2
[M+K]+ 386.057118 180.9
[M+H-H2O]+ 330.091220 169.5
[M+HCOO]- 392.092161 188.3
[M+CH3COO]- 406.107811 204.5
[M+Na-2H]- 368.068626 176.4
[M]+ 347.09341142 178.6
[M]- 347.09450858 178.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.