CID 18378663

1211594-99-8

Structural Information

Molecular Formula
C9H11NO2S
SMILES
C1CS(=O)(=O)CC2=CC=CC=C2N1
InChI
InChI=1S/C9H11NO2S/c11-13(12)6-5-10-9-4-2-1-3-8(9)7-13/h1-4,10H,5-7H2
InChIKey
DBTAVLNDPCBSQR-UHFFFAOYSA-N
Compound name
1,2,3,5-tetrahydro-4lambda6,1-benzothiazepine 4,4-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

197.05106 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 138.1
[M+Na]+ 220.04028 144.7
[M-H]- 196.04378 141.0
[M+NH4]+ 215.08488 157.4
[M+K]+ 236.01422 145.0
[M+H-H2O]+ 180.04832 133.0
[M+HCOO]- 242.04926 151.9
[M+CH3COO]- 256.06491 149.8
[M+Na-2H]- 218.02573 143.7
[M]+ 197.05051 133.8
[M]- 197.05161 133.8
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

patents stripe