CID 3003031

Chembl149161

Structural Information

Molecular Formula

C₁₅H₂₁N₃S₂

SMILES

C1C2CC3CC1CC(C2)(C3)CNC(=S)NC4=NC=CS4

InChI

InChI=1S/C15H21N3S2/c19-13(18-14-16-1-2-20-14)17-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H2,16,17,18,19)

InChIKey

YVDWMGNODCFVJL-UHFFFAOYSA-N

Compound name

1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 307.11768 Da
Monoisotopic Mass: 3.8
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]+	308.12496	156.8
[M+Na]+	330.10690	158.3
[M-H]-	306.11040	152.0
[M+NH4]+	325.15150	179.1
[M+K]+	346.08084	154.9
[M+H-H2O]+	290.11494	152.2
[M+HCOO]-	352.11588	156.3
[M+CH3COO]-	366.13153	163.8
[M+Na-2H]-	328.09235	166.8
[M]+	307.11713	159.2
[M]-	307.11823	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe