CID 453913

10pr-so2-dbta-11one

Structural Information

Molecular Formula
C16H15NO3S
SMILES
CCCN1C2=CC=CC=C2S(=O)(=O)C3=CC=CC=C3C1=O
InChI
InChI=1S/C16H15NO3S/c1-2-11-17-13-8-4-6-10-15(13)21(19,20)14-9-5-3-7-12(14)16(17)18/h3-10H,2,11H2,1H3
InChIKey
NZWVRMQAAMOLTK-UHFFFAOYSA-N
Compound name
11,11-dioxo-5-propylbenzo[b][1,4]benzothiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.07727 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08455 165.5
[M+Na]+ 324.06649 174.9
[M-H]- 300.06999 171.2
[M+NH4]+ 319.11109 183.1
[M+K]+ 340.04043 174.0
[M+H-H2O]+ 284.07453 159.7
[M+HCOO]- 346.07547 180.1
[M+CH3COO]- 360.09112 177.0
[M+Na-2H]- 322.05194 170.6
[M]+ 301.07672 167.4
[M]- 301.07782 167.4
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

No patent data available for this compound.