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]+ 326.16853 168.3
[M+Na]+ 348.15047 172.5
[M-H]- 324.15397 164.7
[M+NH4]+ 343.19507 187.2
[M+K]+ 364.12441 166.3
[M+H-H2O]+ 308.15851 159.3
[M+HCOO]- 370.15945 168.3
[M+CH3COO]- 384.17510 175.0
[M+Na-2H]- 346.13592 174.8
[M]+ 325.16070 169.3
[M]- 325.16180 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.