CID 2919324

5-adamantan-1-yl-4-allyl-4h-[1,2,4]triazole-3-thiol

Structural Information

Molecular Formula
C15H21N3S
SMILES
C=CCN1C(=NNC1=S)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C15H21N3S/c1-2-3-18-13(16-17-14(18)19)15-7-10-4-11(8-15)6-12(5-10)9-15/h2,10-12H,1,3-9H2,(H,17,19)
InChIKey
OHBBEMCCNREWPO-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

275.14563 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15291 160.9
[M+Na]+ 298.13485 165.8
[M-H]- 274.13835 154.3
[M+NH4]+ 293.17945 182.2
[M+K]+ 314.10879 160.3
[M+H-H2O]+ 258.14289 153.9
[M+HCOO]- 320.14383 160.7
[M+CH3COO]- 334.15948 168.2
[M+Na-2H]- 296.12030 167.0
[M]+ 275.14508 162.5
[M]- 275.14618 162.5
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.