CID 512548

Chembl431446

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S

SMILES

COC1=CC2=C(C=C1)SC3=C2OCCNC3=O

InChI

InChI=1S/C12H11NO3S/c1-15-7-2-3-9-8(6-7)10-11(17-9)12(14)13-4-5-16-10/h2-3,6H,4-5H2,1H3,(H,13,14)

InChIKey

VZNXXOJRCJHUMN-UHFFFAOYSA-N

Compound name

9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 249.04596 Da
Monoisotopic Mass: 2.3
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]+	250.05324	150.8
[M+Na]+	272.03518	159.6
[M-H]-	248.03868	156.3
[M+NH4]+	267.07978	168.5
[M+K]+	288.00912	160.5
[M+H-H2O]+	232.04322	146.4
[M+HCOO]-	294.04416	165.3
[M+CH3COO]-	308.05981	163.1
[M+Na-2H]-	270.02063	154.9
[M]+	249.04541	151.9
[M]-	249.04651	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe