CID 50988619

7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine hydrochloride

Structural Information

Molecular Formula
C9H10FNS
SMILES
C1CSC2=C(CN1)C=C(C=C2)F
InChI
InChI=1S/C9H10FNS/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11H,3-4,6H2
InChIKey
MJKYPBAXVHYWEY-UHFFFAOYSA-N
Compound name
7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

183.0518 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.05908 130.8
[M+Na]+ 206.04102 140.8
[M+NH4]+ 201.08562 139.6
[M+K]+ 222.01496 134.0
[M-H]- 182.04452 132.0
[M+Na-2H]- 204.02647 136.6
[M]+ 183.05125 133.0
[M]- 183.05235 133.0
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