CID 690268

172984-36-0

Structural Information

Molecular Formula

C₂₀H₂₄N₂OS

SMILES

CCSC1=NC2=C(C(=O)N1C)C3(CCCCC3)CC4=CC=CC=C42

InChI

InChI=1S/C20H24N2OS/c1-3-24-19-21-17-15-10-6-5-9-14(15)13-20(11-7-4-8-12-20)16(17)18(23)22(19)2/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3

InChIKey

XXKDNASNXOXYRQ-UHFFFAOYSA-N

Compound name

2-ethylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 340.16095 Da
Monoisotopic Mass: 5.0
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]+	341.168226	179.1
[M+Na]+	363.150168	187.4
[M-H]-	339.153674	182.8
[M+NH4]+	358.194773	195.0
[M+K]+	379.124108	180.7
[M+H-H2O]+	323.158210	169.5
[M+HCOO]-	385.159151	187.9
[M+CH3COO]-	399.174801	188.3
[M+Na-2H]-	361.135616	182.7
[M]+	340.16040142	178.6
[M]-	340.16149858	178.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.