CID 4104025

2,3-dihydro-s,s-dioxide-1,4-benzothiazepin-5(4h)-one

Structural Information

Molecular Formula
C9H9NO3S
SMILES
C1CS(=O)(=O)C2=CC=CC=C2C(=O)N1
InChI
InChI=1S/C9H9NO3S/c11-9-7-3-1-2-4-8(7)14(12,13)6-5-10-9/h1-4H,5-6H2,(H,10,11)
InChIKey
XYMMXEGENIJHHZ-UHFFFAOYSA-N
Compound name
1,1-dioxo-3,4-dihydro-2H-1lambda6,4-benzothiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.03032 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.037596 139.9
[M+Na]+ 234.019538 147.4
[M-H]- 210.023044 143.2
[M+NH4]+ 229.064143 158.7
[M+K]+ 249.993478 147.9
[M+H-H2O]+ 194.027580 134.9
[M+HCOO]- 256.028521 154.0
[M+CH3COO]- 270.044171 151.8
[M+Na-2H]- 232.004986 145.2
[M]+ 211.02977142 136.7
[M]- 211.03086858 136.7
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.