CID 2876243

4-morpholino-3-nitro-1-thiocoumarin

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₄S

SMILES

C1COCCN1C2=C(C(=O)SC3=CC=CC=C32)[N+](=O)[O-]

InChI

InChI=1S/C13H12N2O4S/c16-13-12(15(17)18)11(14-5-7-19-8-6-14)9-3-1-2-4-10(9)20-13/h1-4H,5-8H2

InChIKey

QDDWUXMLUIAZJR-UHFFFAOYSA-N

Compound name

4-morpholin-4-yl-3-nitrothiochromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 292.0518 Da
Monoisotopic Mass: 2.0
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]+	293.059076	159.3
[M+Na]+	315.041018	165.5
[M-H]-	291.044524	165.9
[M+NH4]+	310.085623	172.3
[M+K]+	331.014958	158.6
[M+H-H2O]+	275.049060	155.6
[M+HCOO]-	337.050001	173.9
[M+CH3COO]-	351.065651	192.7
[M+Na-2H]-	313.026466	166.0
[M]+	292.05125142	157.4
[M]-	292.05234858	157.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.