CID 15954027

2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole

Structural Information

Molecular Formula
C13H16N2O3S2
SMILES
CCCCSC1=NN=C(O1)CS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H16N2O3S2/c1-2-3-9-19-13-15-14-12(18-13)10-20(16,17)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKey
UJRFYPWSWMLMCF-UHFFFAOYSA-N
Compound name
2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.06024 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.06752 169.3
[M+Na]+ 335.04946 179.0
[M-H]- 311.05296 174.4
[M+NH4]+ 330.09406 182.9
[M+K]+ 351.02340 174.9
[M+H-H2O]+ 295.05750 162.4
[M+HCOO]- 357.05844 180.9
[M+CH3COO]- 371.07409 198.6
[M+Na-2H]- 333.03491 170.7
[M]+ 312.05969 176.0
[M]- 312.06079 176.0
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.