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]+ 212.03760 139.9
[M+Na]+ 234.01954 147.4
[M-H]- 210.02304 143.2
[M+NH4]+ 229.06414 158.7
[M+K]+ 249.99348 147.9
[M+H-H2O]+ 194.02758 134.9
[M+HCOO]- 256.02852 154.0
[M+CH3COO]- 270.04417 151.8
[M+Na-2H]- 232.00499 145.2
[M]+ 211.02977 136.7
[M]- 211.03087 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.