CID 474849

Chembl113539

Structural Information

Molecular Formula
C11H9NO3S
SMILES
C1C2C(=O)SC3=CC=CC=C3C(=O)N2CO1
InChI
InChI=1S/C11H9NO3S/c13-10-7-3-1-2-4-9(7)16-11(14)8-5-15-6-12(8)10/h1-4,8H,5-6H2
InChIKey
HMFNCIXAPBCNKX-UHFFFAOYSA-N
Compound name
3,3a-dihydro-1H-[1,3]oxazolo[4,3-c][1,4]benzothiazepine-4,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

235.03032 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.03760 146.9
[M+Na]+ 258.01954 154.8
[M-H]- 234.02304 153.1
[M+NH4]+ 253.06414 165.5
[M+K]+ 273.99348 156.1
[M+H-H2O]+ 218.02758 142.4
[M+HCOO]- 280.02852 160.5
[M+CH3COO]- 294.04417 159.3
[M+Na-2H]- 256.00499 150.1
[M]+ 235.02977 146.0
[M]- 235.03087 146.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe