CID 3033927

139158-26-2

Structural Information

Molecular Formula
C19H23N3S
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NNC(=S)N4CC5=CC=CC=C5
InChI
InChI=1S/C19H23N3S/c23-18-21-20-17(22(18)12-13-4-2-1-3-5-13)19-9-14-6-15(10-19)8-16(7-14)11-19/h1-5,14-16H,6-12H2,(H,21,23)
InChIKey
RBJPSQKOKOVTKU-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-4-benzyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.16125 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.168526 168.3
[M+Na]+ 348.150468 172.5
[M-H]- 324.153974 164.7
[M+NH4]+ 343.195073 187.2
[M+K]+ 364.124408 166.3
[M+H-H2O]+ 308.158510 159.3
[M+HCOO]- 370.159451 168.3
[M+CH3COO]- 384.175101 175.0
[M+Na-2H]- 346.135916 174.8
[M]+ 325.16070142 169.3
[M]- 325.16179858 169.3
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.