CID 5493093

29529-51-9

Structural Information

Molecular Formula

C₁₉H₁₉NO₂S

SMILES

C1CCN(CC1)CC2=C(C=CC3=C2SC4=CC=CC=C4C3=O)O

InChI

InChI=1S/C19H19NO2S/c21-16-9-8-14-18(22)13-6-2-3-7-17(13)23-19(14)15(16)12-20-10-4-1-5-11-20/h2-3,6-9,21H,1,4-5,10-12H2

InChIKey

BSWNJDWETQGEFN-UHFFFAOYSA-N

Compound name

3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 325.11365 Da
Monoisotopic Mass: 3.8
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]+	326.120926	171.6
[M+Na]+	348.102868	180.3
[M-H]-	324.106374	177.1
[M+NH4]+	343.147473	186.3
[M+K]+	364.076808	173.3
[M+H-H2O]+	308.110910	163.3
[M+HCOO]-	370.111851	183.8
[M+CH3COO]-	384.127501	181.9
[M+Na-2H]-	346.088316	175.9
[M]+	325.11310142	171.8
[M]-	325.11419858	171.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe