CID 3011976

Oprea1_669562

Structural Information

Molecular Formula

C₁₄H₂₀N₂OS

SMILES

CCSC1=NN=C(O1)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C14H20N2OS/c1-2-18-13-16-15-12(17-13)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,2-8H2,1H3

InChIKey

GJGHKCQXGCBJHG-UHFFFAOYSA-N

Compound name

2-(1-adamantyl)-5-ethylsulfanyl-1,3,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 264.12964 Da
Monoisotopic Mass: 3.8
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]+	265.13692	153.6
[M+Na]+	287.11886	157.9
[M-H]-	263.12236	150.1
[M+NH4]+	282.16346	175.9
[M+K]+	303.09280	156.1
[M+H-H2O]+	247.12690	146.7
[M+HCOO]-	309.12784	155.6
[M+CH3COO]-	323.14349	162.4
[M+Na-2H]-	285.10431	161.9
[M]+	264.12909	158.7
[M]-	264.13019	158.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.