CID 796429

1-(adamantan-1-yl)thiourea

Structural Information

Molecular Formula

C₁₁H₁₈N₂S

SMILES

C1C2CC3CC1CC(C2)(C3)NC(=S)N

InChI

InChI=1S/C11H18N2S/c12-10(14)13-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H3,12,13,14)

InChIKey

LRWQENBAFMBIJR-UHFFFAOYSA-N

Compound name

1-adamantylthiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 142
Patents: 210.11906 Da
Monoisotopic Mass: 2.3
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]+	211.126336	143.5
[M+Na]+	233.108278	144.7
[M-H]-	209.111784	137.4
[M+NH4]+	228.152883	168.6
[M+K]+	249.082218	142.0
[M+H-H2O]+	193.116320	139.0
[M+HCOO]-	255.117261	146.8
[M+CH3COO]-	269.132911	151.6
[M+Na-2H]-	231.093726	153.7
[M]+	210.11851142	142.2
[M]-	210.11960858	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe