CID 360985

Nsc623716

Structural Information

Molecular Formula

C₁₂H₁₈OS

SMILES

COC(=S)C12CC3CC(C1)CC(C3)C2

InChI

InChI=1S/C12H18OS/c1-13-11(14)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3

InChIKey

MDQFEQXUVSEQOI-UHFFFAOYSA-N

Compound name

O-methyl adamantane-1-carbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 210.10783 Da
Monoisotopic Mass: 3.3
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]+	211.11511	147.8
[M+Na]+	233.09705	149.9
[M-H]-	209.10055	142.7
[M+NH4]+	228.14165	173.9
[M+K]+	249.07099	147.6
[M+H-H2O]+	193.10509	143.0
[M+HCOO]-	255.10603	149.7
[M+CH3COO]-	269.12168	156.5
[M+Na-2H]-	231.08250	156.9
[M]+	210.10728	150.3
[M]-	210.10838	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe