CID 72735

4-desmethyllucanthone

Structural Information

Molecular Formula

C₁₉H₂₂N₂OS

SMILES

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

InChI

InChI=1S/C19H22N2OS/c1-3-21(4-2)13-12-20-15-9-7-11-17-18(15)19(22)14-8-5-6-10-16(14)23-17/h5-11,20H,3-4,12-13H2,1-2H3

InChIKey

LJDRCIHLYQOFIR-UHFFFAOYSA-N

Compound name

1-[2-(diethylamino)ethylamino]thioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 9
Patents: 326.1453 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]+	327.152576	173.2
[M+Na]+	349.134518	181.4
[M-H]-	325.138024	179.8
[M+NH4]+	344.179123	190.3
[M+K]+	365.108458	176.0
[M+H-H2O]+	309.142560	165.1
[M+HCOO]-	371.143501	193.0
[M+CH3COO]-	385.159151	217.7
[M+Na-2H]-	347.119966	179.3
[M]+	326.14475142	179.5
[M]-	326.14584858	179.5

Literature stripe

literature stripe

Patent stripe

patents stripe