CID 207249

9-thioxanthenone, 3-methoxy-4-(diethylaminomethyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₉H₂₁NO₂S

SMILES

CCN(CC)CC1=C(C=CC2=C1SC3=CC=CC=C3C2=O)OC

InChI

InChI=1S/C19H21NO2S/c1-4-20(5-2)12-15-16(22-3)11-10-14-18(21)13-8-6-7-9-17(13)23-19(14)15/h6-11H,4-5,12H2,1-3H3

InChIKey

WBIBZHJSOSLORW-UHFFFAOYSA-N

Compound name

4-(diethylaminomethyl)-3-methoxythioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 327.1293 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]+	328.136576	174.0
[M+Na]+	350.118518	183.7
[M-H]-	326.122024	181.2
[M+NH4]+	345.163123	191.7
[M+K]+	366.092458	179.1
[M+H-H2O]+	310.126560	166.2
[M+HCOO]-	372.127501	193.0
[M+CH3COO]-	386.143151	216.0
[M+Na-2H]-	348.103966	178.8
[M]+	327.12875142	182.8
[M]-	327.12984858	182.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe