CID 3007730

Chembl3247966

Structural Information

Molecular Formula

C₁₈H₂₄N₂O₂S₂

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=S)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C18H24N2O2S2/c1-12-2-4-16(5-3-12)24(21,22)20-17(23)19-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3,(H2,19,20,23)

InChIKey

PKZPHCYQQDFVOI-UHFFFAOYSA-N

Compound name

1-(1-adamantyl)-3-(4-methylphenyl)sulfonylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 364.12793 Da
Monoisotopic Mass: 4.7
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]+	365.13521	176.1
[M+Na]+	387.11715	176.1
[M-H]-	363.12065	171.4
[M+NH4]+	382.16175	194.8
[M+K]+	403.09109	172.6
[M+H-H2O]+	347.12519	171.0
[M+HCOO]-	409.12613	173.3
[M+CH3COO]-	423.14178	181.4
[M+Na-2H]-	385.10260	188.7
[M]+	364.12738	178.8
[M]-	364.12848	178.8

Literature stripe

literature stripe

Patent stripe

patents stripe