CID 208152

31696-73-8

Structural Information

Molecular Formula

C₁₈H₁₉NO₂S

SMILES

CN(C)CCCOC1=CC2=C(C=C1)SC3=CC=CC=C3C2=O

InChI

InChI=1S/C18H19NO2S/c1-19(2)10-5-11-21-13-8-9-17-15(12-13)18(20)14-6-3-4-7-16(14)22-17/h3-4,6-9,12H,5,10-11H2,1-2H3

InChIKey

LEWPUASUTBFCIV-UHFFFAOYSA-N

Compound name

2-[3-(dimethylamino)propoxy]thioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 313.11365 Da
Monoisotopic Mass: 4.4
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]+	314.120926	169.4
[M+Na]+	336.102868	178.7
[M-H]-	312.106374	176.4
[M+NH4]+	331.147473	187.3
[M+K]+	352.076808	174.3
[M+H-H2O]+	296.110910	161.6
[M+HCOO]-	358.111851	188.8
[M+CH3COO]-	372.127501	211.9
[M+Na-2H]-	334.088316	175.4
[M]+	313.11310142	177.4
[M]-	313.11419858	177.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe