CID 3005936

5-(1-adamantyl)-4-(2,4-dichlorophenyl)-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C18H19Cl2N3S
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NNC(=S)N4C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C18H19Cl2N3S/c19-13-1-2-15(14(20)6-13)23-16(21-22-17(23)24)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9H2,(H,22,24)
InChIKey
OEFVROIYFKZTSE-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.0677 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.07498 179.8
[M+Na]+ 402.05692 186.9
[M-H]- 378.06042 176.3
[M+NH4]+ 397.10152 198.3
[M+K]+ 418.03086 179.8
[M+H-H2O]+ 362.06496 172.6
[M+HCOO]- 424.06590 171.0
[M+CH3COO]- 438.08155 186.3
[M+Na-2H]- 400.04237 184.1
[M]+ 379.06715 184.2
[M]- 379.06825 184.2
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.