CID 303799

30771-87-0

Structural Information

Molecular Formula

C₁₂H₂₁NS

SMILES

C1C2CC3CC1CC(C2)(C3)SCCN

InChI

InChI=1S/C12H21NS/c13-1-2-14-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8,13H2

InChIKey

OZPHISPFLDEVDS-UHFFFAOYSA-N

Compound name

2-(1-adamantylsulfanyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 5
Patents: 211.13947 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]+	212.14675	146.7
[M+Na]+	234.12869	148.3
[M-H]-	210.13219	140.9
[M+NH4]+	229.17329	172.3
[M+K]+	250.10263	145.3
[M+H-H2O]+	194.13673	141.7
[M+HCOO]-	256.13767	149.7
[M+CH3COO]-	270.15332	154.9
[M+Na-2H]-	232.11414	156.5
[M]+	211.13892	147.6
[M]-	211.14002	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe