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

literature stripe

Patent stripe

patents stripe