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: 1
Patents: 325.03436 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe