CID 138111286

1599059-56-9

Structural Information

Molecular Formula
C9H10ClNO2S
SMILES
C1CC2=C(C=C(C=C2)Cl)S(=O)(=O)NC1
InChI
InChI=1S/C9H10ClNO2S/c10-8-4-3-7-2-1-5-11-14(12,13)9(7)6-8/h3-4,6,11H,1-2,5H2
InChIKey
IWGCYGCYYWOIGY-UHFFFAOYSA-N
Compound name
8-chloro-2,3,4,5-tetrahydro-1lambda6,2-benzothiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.01208 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.01936 141.9
[M+Na]+ 254.00130 150.6
[M-H]- 230.00480 145.0
[M+NH4]+ 249.04590 161.1
[M+K]+ 269.97524 149.7
[M+H-H2O]+ 214.00934 137.2
[M+HCOO]- 276.01028 151.6
[M+CH3COO]- 290.02593 153.8
[M+Na-2H]- 251.98675 146.9
[M]+ 231.01153 139.7
[M]- 231.01263 139.7
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.