CID 3007732

Ro-21-4923

Structural Information

Molecular Formula

C₁₇H₂₃N₃O₂S₂

SMILES

C1C2CC3CC1CC(C2)(C3)NC(=S)NS(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C17H23N3O2S2/c18-14-1-3-15(4-2-14)24(21,22)20-16(23)19-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10,18H2,(H2,19,20,23)

InChIKey

CCXRZQQHYXHRIL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 365.12317 Da
Monoisotopic Mass: 3.6
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]+	366.13045	172.1
[M+Na]+	388.11239	171.9
[M-H]-	364.11589	166.7
[M+NH4]+	383.15699	190.2
[M+K]+	404.08633	168.5
[M+H-H2O]+	348.12043	167.4
[M+HCOO]-	410.12137	169.9
[M+CH3COO]-	424.13702	177.2
[M+Na-2H]-	386.09784	185.8
[M]+	365.12262	173.3
[M]-	365.12372	173.3

Literature stripe

literature stripe

Patent stripe

patents stripe