CID 453912

10pr-so-dbta-11one

Structural Information

Molecular Formula
C16H15NO2S
SMILES
CCCN1C2=CC=CC=C2S(=O)C3=CC=CC=C3C1=O
InChI
InChI=1S/C16H15NO2S/c1-2-11-17-13-8-4-6-10-15(13)20(19)14-9-5-3-7-12(14)16(17)18/h3-10H,2,11H2,1H3
InChIKey
OQBYZFYPDHEJPK-UHFFFAOYSA-N
Compound name
11-oxo-5-propylbenzo[b][1,4]benzothiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.08234 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08962 162.1
[M+Na]+ 308.07156 170.6
[M-H]- 284.07506 167.7
[M+NH4]+ 303.11616 178.7
[M+K]+ 324.04550 169.9
[M+H-H2O]+ 268.07960 156.6
[M+HCOO]- 330.08054 176.6
[M+CH3COO]- 344.09619 173.5
[M+Na-2H]- 306.05701 165.9
[M]+ 285.08179 163.1
[M]- 285.08289 163.1
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.