CID 3634

Hycanthone

Structural Information

Molecular Formula

C₂₀H₂₄N₂O₂S

SMILES

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

InChI

InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3

InChIKey

MFZWMTSUNYWVBU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 284
References: 3061
Patents: 356.15585 Da
Monoisotopic Mass: 2.7
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]+	357.16313	182.3
[M+Na]+	379.14507	195.9
[M+NH4]+	374.18967	191.0
[M+K]+	395.11901	185.2
[M-H]-	355.14857	187.2
[M+Na-2H]-	377.13052	188.8
[M]+	356.15530	186.2
[M]-	356.15640	186.2

Literature stripe

literature stripe

Patent stripe

patents stripe