CID 71778031

1864073-35-7

Structural Information

Molecular Formula
C14H17N3OS
SMILES
C1CC(CNC1)CSC2=NN=C(O2)C3=CC=CC=C3
InChI
InChI=1S/C14H17N3OS/c1-2-6-12(7-3-1)13-16-17-14(18-13)19-10-11-5-4-8-15-9-11/h1-3,6-7,11,15H,4-5,8-10H2
InChIKey
MTORSMMEBFVSEZ-UHFFFAOYSA-N
Compound name
2-phenyl-5-(piperidin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.10922 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.116496 160.7
[M+Na]+ 298.098438 167.2
[M-H]- 274.101944 165.2
[M+NH4]+ 293.143043 172.7
[M+K]+ 314.072378 162.8
[M+H-H2O]+ 258.106480 151.6
[M+HCOO]- 320.107421 172.4
[M+CH3COO]- 334.123071 170.7
[M+Na-2H]- 296.083886 161.6
[M]+ 275.10867142 158.2
[M]- 275.10976858 158.2
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

No patent data available for this compound.