CID 93963

2,3,4,5-tetrahydro-1,5-benzothiazepine

Structural Information

Molecular Formula
C9H11NS
SMILES
C1CNC2=CC=CC=C2SC1
InChI
InChI=1S/C9H11NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5,10H,3,6-7H2
InChIKey
XSLBWZNMWUEVMS-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrahydro-1,5-benzothiazepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

470
Patents

165.06122 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06850 131.0
[M+Na]+ 188.05044 135.8
[M-H]- 164.05394 133.4
[M+NH4]+ 183.09504 149.6
[M+K]+ 204.02438 136.2
[M+H-H2O]+ 148.05848 125.8
[M+HCOO]- 210.05942 144.2
[M+CH3COO]- 224.07507 142.4
[M+Na-2H]- 186.03589 136.2
[M]+ 165.06067 124.7
[M]- 165.06177 124.7
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.