CID 5278396

587871-26-9

Structural Information

Molecular Formula

C₂₁H₁₇NO₃S₂

SMILES

C1COCCN1C2=CC(=O)C=C(O2)C3=C4C(=CC=C3)SC5=CC=CC=C5S4

InChI

InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2

InChIKey

XRKYMMUGXMWDAO-UHFFFAOYSA-N

Compound name

2-morpholin-4-yl-6-thianthren-1-ylpyran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 214
References: 1824
Patents: 395.06497 Da
Monoisotopic Mass: 3.9
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]+	396.072246	183.2
[M+Na]+	418.054188	191.5
[M-H]-	394.057694	193.2
[M+NH4]+	413.098793	192.9
[M+K]+	434.028128	187.1
[M+H-H2O]+	378.062230	174.6
[M+HCOO]-	440.063171	189.2
[M+CH3COO]-	454.078821	192.5
[M+Na-2H]-	416.039636	187.7
[M]+	395.06442142	183.9
[M]-	395.06551858	183.9

Literature stripe

literature stripe

Patent stripe

patents stripe