CID 337918

3-ethoxy-5-phenyl-2,3-dihydro-1,4-benzothiazepine

Structural Information

Molecular Formula
C17H17NOS
SMILES
CCOC1CSC2=CC=CC=C2C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C17H17NOS/c1-2-19-16-12-20-15-11-7-6-10-14(15)17(18-16)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3
InChIKey
MAIYTAQSKUNZHK-UHFFFAOYSA-N
Compound name
3-ethoxy-5-phenyl-2,3-dihydro-1,4-benzothiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.1031 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11038 164.9
[M+Na]+ 306.09232 171.0
[M-H]- 282.09582 171.8
[M+NH4]+ 301.13692 179.9
[M+K]+ 322.06626 170.5
[M+H-H2O]+ 266.10036 158.1
[M+HCOO]- 328.10130 180.1
[M+CH3COO]- 342.11695 175.6
[M+Na-2H]- 304.07777 168.5
[M]+ 283.10255 163.9
[M]- 283.10365 163.9
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.