CID 2921134

139158-24-0

Structural Information

Molecular Formula

C₁₃H₁₉N₃S

SMILES

CN1C(=NNC1=S)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C13H19N3S/c1-16-11(14-15-12(16)17)13-5-8-2-9(6-13)4-10(3-8)7-13/h8-10H,2-7H2,1H3,(H,15,17)

InChIKey

ANNIHKXRSJJMHU-UHFFFAOYSA-N

Compound name

3-(1-adamantyl)-4-methyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 0
Patents: 249.12997 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	250.13725	153.2
[M+Na]+	272.11919	158.8
[M-H]-	248.12269	147.0
[M+NH4]+	267.16379	175.7
[M+K]+	288.09313	154.2
[M+H-H2O]+	232.12723	146.5
[M+HCOO]-	294.12817	153.6
[M+CH3COO]-	308.14382	161.4
[M+Na-2H]-	270.10464	160.3
[M]+	249.12942	154.9
[M]-	249.13052	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe