CID 10180

Lucanthone

Structural Information

Molecular Formula

C₂₀H₂₄N₂OS

SMILES

CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O

InChI

InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3

InChIKey

FBQPGGIHOFZRGH-UHFFFAOYSA-N

Compound name

1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 312
References: 8835
Patents: 340.16095 Da
Monoisotopic Mass: 4.0
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]+	341.16823	178.2
[M+Na]+	363.15017	186.7
[M-H]-	339.15367	184.9
[M+NH4]+	358.19477	195.0
[M+K]+	379.12411	181.2
[M+H-H2O]+	323.15821	170.0
[M+HCOO]-	385.15915	197.5
[M+CH3COO]-	399.17480	221.9
[M+Na-2H]-	361.13562	183.0
[M]+	340.16040	185.2
[M]-	340.16150	185.2

Literature stripe

literature stripe

Patent stripe

patents stripe