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

31
Patents

197.05106 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.058336 138.1
[M+Na]+ 220.040278 144.7
[M-H]- 196.043784 141.0
[M+NH4]+ 215.084883 157.4
[M+K]+ 236.014218 145.0
[M+H-H2O]+ 180.048320 133.0
[M+HCOO]- 242.049261 151.9
[M+CH3COO]- 256.064911 149.8
[M+Na-2H]- 218.025726 143.7
[M]+ 197.05051142 133.8
[M]- 197.05160858 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