CID 57395581

2-allylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C12H9N3OS2
SMILES
C=CCSC1=NN=C(O1)C2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C12H9N3OS2/c1-2-7-18-12-15-14-11(16-12)9-3-5-10(6-4-9)13-8-17/h2-6H,1,7H2
InChIKey
MBUBDVFOLIVSFL-UHFFFAOYSA-N
Compound name
2-(4-isothiocyanatophenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.0187 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.02598 159.1
[M+Na]+ 298.00792 170.3
[M-H]- 274.01142 165.8
[M+NH4]+ 293.05252 174.8
[M+K]+ 313.98186 164.8
[M+H-H2O]+ 258.01596 151.7
[M+HCOO]- 320.01690 174.5
[M+CH3COO]- 334.03255 171.7
[M+Na-2H]- 295.99337 160.1
[M]+ 275.01815 163.9
[M]- 275.01925 163.9
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.