CID 13270248

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

Structural Information

Molecular Formula
C9H11NS
SMILES
C1CSCC2=CC=CC=C2N1
InChI
InChI=1S/C9H11NS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-4,10H,5-7H2
InChIKey
IYXJNKJVUJDDPN-UHFFFAOYSA-N
Compound name
1,2,3,5-tetrahydro-4,1-benzothiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

165.06122 Da
Monoisotopic Mass

2.1
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

literature stripe

Patent stripe

patents stripe