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 131.4
[M+Na]+ 206.04102 137.0
[M-H]- 182.04452 132.8
[M+NH4]+ 201.08562 149.5
[M+K]+ 222.01496 137.1
[M+H-H2O]+ 166.04906 125.5
[M+HCOO]- 228.05000 143.7
[M+CH3COO]- 242.06565 142.7
[M+Na-2H]- 204.02647 135.6
[M]+ 183.05125 124.5
[M]- 183.05235 124.5
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