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

7
Annotation Hits: 284
References: 3119
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]+	357.163126	180.9
[M+Na]+	379.145068	188.7
[M-H]-	355.148574	186.1
[M+NH4]+	374.189673	196.2
[M+K]+	395.119008	183.0
[M+H-H2O]+	339.153110	172.9
[M+HCOO]-	401.154051	198.9
[M+CH3COO]-	415.169701	221.6
[M+Na-2H]-	377.130516	185.7
[M]+	356.15530142	187.5
[M]-	356.15639858	187.5

Literature stripe

literature stripe

Patent stripe

patents stripe