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

14
Patents

183.0518 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.059076 131.4
[M+Na]+ 206.041018 137.0
[M-H]- 182.044524 132.8
[M+NH4]+ 201.085623 149.5
[M+K]+ 222.014958 137.1
[M+H-H2O]+ 166.049060 125.5
[M+HCOO]- 228.050001 143.7
[M+CH3COO]- 242.065651 142.7
[M+Na-2H]- 204.026466 135.6
[M]+ 183.05125142 124.5
[M]- 183.05234858 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