CID 3011975

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

Structural Information

Molecular Formula
C12H16N2OS
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NNC(=S)O4
InChI
InChI=1S/C12H16N2OS/c16-11-14-13-10(15-11)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H,14,16)
InChIKey
QLRSPGHQEPSBOC-UHFFFAOYSA-N
Compound name
5-(1-adamantyl)-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

236.09833 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.10561 144.6
[M+Na]+ 259.08755 149.8
[M-H]- 235.09105 140.3
[M+NH4]+ 254.13215 167.4
[M+K]+ 275.06149 147.1
[M+H-H2O]+ 219.09559 138.7
[M+HCOO]- 281.09653 146.0
[M+CH3COO]- 295.11218 153.7
[M+Na-2H]- 257.07300 153.7
[M]+ 236.09778 147.0
[M]- 236.09888 147.0
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.