CID 3458383

Chembl1917122

Structural Information

Molecular Formula
C16H11N3OS2
SMILES
C1=CC=C(C=C1)CSC2=NN=C(O2)C3=CC=C(C=C3)N=C=S
InChI
InChI=1S/C16H11N3OS2/c21-11-17-14-8-6-13(7-9-14)15-18-19-16(20-15)22-10-12-4-2-1-3-5-12/h1-9H,10H2
InChIKey
OLVRTTZNNXZFMK-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.03436 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.04164 171.9
[M+Na]+ 348.02358 182.9
[M-H]- 324.02708 181.6
[M+NH4]+ 343.06818 185.4
[M+K]+ 363.99752 176.6
[M+H-H2O]+ 308.03162 163.7
[M+HCOO]- 370.03256 187.7
[M+CH3COO]- 384.04821 183.9
[M+Na-2H]- 346.00903 173.7
[M]+ 325.03381 176.4
[M]- 325.03491 176.4
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.