CID 15954023

1,3,4-oxadiazole, 2-(pentylthio)-5-[1-(phenylsulfonyl)propyl]-

Structural Information

Molecular Formula
C16H22N2O3S2
SMILES
CCCCCSC1=NN=C(O1)C(CC)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H22N2O3S2/c1-3-5-9-12-22-16-18-17-15(21-16)14(4-2)23(19,20)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3
InChIKey
BAOUQAODFPYJLY-UHFFFAOYSA-N
Compound name
2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.10718 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11446 181.9
[M+Na]+ 377.09640 189.7
[M-H]- 353.09990 186.5
[M+NH4]+ 372.14100 193.6
[M+K]+ 393.07034 185.5
[M+H-H2O]+ 337.10444 174.5
[M+HCOO]- 399.10538 191.4
[M+CH3COO]- 413.12103 208.0
[M+Na-2H]- 375.08185 181.2
[M]+ 354.10663 189.0
[M]- 354.10773 189.0
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.