CID 15954024

2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole

Structural Information

Molecular Formula
C14H18N2O3S2
SMILES
CCCCSC1=NN=C(O1)C(C)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H18N2O3S2/c1-3-4-10-20-14-16-15-13(19-14)11(2)21(17,18)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKey
AZOBZYZVOMFEGB-UHFFFAOYSA-N
Compound name
2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.0759 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.08318 173.5
[M+Na]+ 349.06512 182.3
[M-H]- 325.06862 178.5
[M+NH4]+ 344.10972 186.4
[M+K]+ 365.03906 178.5
[M+H-H2O]+ 309.07316 166.5
[M+HCOO]- 371.07410 183.7
[M+CH3COO]- 385.08975 202.3
[M+Na-2H]- 347.05057 173.7
[M]+ 326.07535 180.0
[M]- 326.07645 180.0
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.