CID 3033926

139158-25-1

Structural Information

Molecular Formula
C14H21N3S
SMILES
CCN1C(=NNC1=S)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C14H21N3S/c1-2-17-12(15-16-13(17)18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,2-8H2,1H3,(H,16,18)
InChIKey
ZVCRUHHERRHVBC-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

263.14563 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.15291 159.3
[M+Na]+ 286.13485 169.5
[M+NH4]+ 281.17945 171.5
[M+K]+ 302.10879 159.5
[M-H]- 262.13835 157.3
[M+Na-2H]- 284.12030 157.0
[M]+ 263.14508 160.8
[M]- 263.14618 160.8
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

patents stripe