CID 3003062

4-(2-adamantyl)-3-(4-methylthiadiazol-5-yl)-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C15H19N5S2
SMILES
CC1=C(SN=N1)C2=NNC(=S)N2C3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C15H19N5S2/c1-7-13(22-19-16-7)14-17-18-15(21)20(14)12-10-3-8-2-9(5-10)6-11(12)4-8/h8-12H,2-6H2,1H3,(H,18,21)
InChIKey
JITNTVITCDNQMR-UHFFFAOYSA-N
Compound name
4-(2-adamantyl)-3-(4-methylthiadiazol-5-yl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.1082 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11548 165.0
[M+Na]+ 356.09742 173.6
[M-H]- 332.10092 160.8
[M+NH4]+ 351.14202 182.5
[M+K]+ 372.07136 169.1
[M+H-H2O]+ 316.10546 160.8
[M+HCOO]- 378.10640 162.5
[M+CH3COO]- 392.12205 172.9
[M+Na-2H]- 354.08287 168.2
[M]+ 333.10765 171.3
[M]- 333.10875 171.3
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

No patent data available for this compound.