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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.