CID 19608196

24187-83-5

Structural Information

Molecular Formula
C9H11NO2S
SMILES
C1CS(=O)(=O)C2=CC=CC=C2CN1
InChI
InChI=1S/C9H11NO2S/c11-13(12)6-5-10-7-8-3-1-2-4-9(8)13/h1-4,10H,5-7H2
InChIKey
UGWMPDCDNBCROY-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrahydro-1lambda6,4-benzothiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

223
Patents

197.05106 Da
Monoisotopic Mass

0.3
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

literature stripe

Patent stripe

patents stripe