CID 2794848

3-(1-adamantyl)-4-amino-4,5-dihydro-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C12H18N4S
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NNC(=S)N4N
InChI
InChI=1S/C12H18N4S/c13-16-10(14-15-11(16)17)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6,13H2,(H,15,17)
InChIKey
SBMKCHWGSHDOJU-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-4-amino-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

250.12521 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.13249 150.5
[M+Na]+ 273.11443 155.8
[M-H]- 249.11793 143.8
[M+NH4]+ 268.15903 172.5
[M+K]+ 289.08837 151.3
[M+H-H2O]+ 233.12247 144.3
[M+HCOO]- 295.12341 151.6
[M+CH3COO]- 309.13906 158.5
[M+Na-2H]- 271.09988 158.5
[M]+ 250.12466 150.7
[M]- 250.12576 150.7
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