CID 3003063

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

Structural Information

Molecular Formula
C17H22N4S2
SMILES
CC1=C(SC(=N1)C)C2=NNC(=S)N2C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C17H22N4S2/c1-9-14(23-10(2)18-9)15-19-20-16(22)21(15)17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-8H2,1-2H3,(H,20,22)
InChIKey
KYDCAFZMOJTYQJ-UHFFFAOYSA-N
Compound name
4-(1-adamantyl)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.1286 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13588 170.0
[M+Na]+ 369.11782 178.6
[M-H]- 345.12132 166.6
[M+NH4]+ 364.16242 190.1
[M+K]+ 385.09176 173.6
[M+H-H2O]+ 329.12586 165.3
[M+HCOO]- 391.12680 167.8
[M+CH3COO]- 405.14245 178.1
[M+Na-2H]- 367.10327 174.0
[M]+ 346.12805 176.7
[M]- 346.12915 176.7
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.