CID 5717644

1-(1-adamantyl)-1-ethanone thiosemicarbazone

Structural Information

Molecular Formula
C13H21N3S
SMILES
C/C(=N\NC(=S)N)/C12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C13H21N3S/c1-8(15-16-12(14)17)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-7H2,1H3,(H3,14,16,17)/b15-8+
InChIKey
KJYYVKYSBVQXBM-OVCLIPMQSA-N
Compound name
[(E)-1-(1-adamantyl)ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

251.14561 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.15289 153.1
[M+Na]+ 274.13483 152.9
[M-H]- 250.13833 147.6
[M+NH4]+ 269.17943 176.7
[M+K]+ 290.10877 150.8
[M+H-H2O]+ 234.14287 148.0
[M+HCOO]- 296.14381 157.1
[M+CH3COO]- 310.15946 160.3
[M+Na-2H]- 272.12028 162.6
[M]+ 251.14506 152.2
[M]- 251.14616 152.2
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.