CID 3088660

4-(4-methylaminobutoxy)thioxanthone hydrochloride

Structural Information

Molecular Formula

C₁₈H₁₉NO₂S

SMILES

CNCCCCOC1=CC=CC2=C1SC3=CC=CC=C3C2=O

InChI

InChI=1S/C18H19NO2S/c1-19-11-4-5-12-21-15-9-6-8-14-17(20)13-7-2-3-10-16(13)22-18(14)15/h2-3,6-10,19H,4-5,11-12H2,1H3

InChIKey

IKJCUGGYKBAXSR-UHFFFAOYSA-N

Compound name

4-[4-(methylamino)butoxy]thioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 313.11365 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]+	314.120926	168.3
[M+Na]+	336.102868	177.6
[M-H]-	312.106374	173.8
[M+NH4]+	331.147473	185.7
[M+K]+	352.076808	171.7
[M+H-H2O]+	296.110910	160.8
[M+HCOO]-	358.111851	187.3
[M+CH3COO]-	372.127501	180.2
[M+Na-2H]-	334.088316	175.1
[M]+	313.11310142	175.1
[M]-	313.11419858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe