CID 657073

Thiocoumarin

Structural Information

Molecular Formula

C₁₄H₁₇NO₂S

SMILES

CN(C)CCCOC1=CC(=O)SC2=CC=CC=C21

InChI

InChI=1S/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3

InChIKey

DIOZFKOOIBATNZ-UHFFFAOYSA-N

Compound name

4-[3-(dimethylamino)propoxy]thiochromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 309
Patents: 263.098 Da
Monoisotopic Mass: 2.5
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]+	264.10528	156.8
[M+Na]+	286.08722	164.8
[M-H]-	262.09072	162.7
[M+NH4]+	281.13182	175.7
[M+K]+	302.06116	161.8
[M+H-H2O]+	246.09526	149.7
[M+HCOO]-	308.09620	176.4
[M+CH3COO]-	322.11185	201.4
[M+Na-2H]-	284.07267	161.1
[M]+	263.09745	162.9
[M]-	263.09855	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe