CID 10807021

4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazineethanol

Structural Information

Molecular Formula
C19H21N3OS
SMILES
C1CN(CCN1CCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
InChI
InChI=1S/C19H21N3OS/c23-14-13-21-9-11-22(12-10-21)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20-19/h1-8,23H,9-14H2
InChIKey
OFLMIXVKBNAUIB-UHFFFAOYSA-N
Compound name
2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

27
Patents

339.14053 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.14781 180.3
[M+Na]+ 362.12975 186.2
[M-H]- 338.13325 183.6
[M+NH4]+ 357.17435 190.9
[M+K]+ 378.10369 183.4
[M+H-H2O]+ 322.13779 171.0
[M+HCOO]- 384.13873 188.2
[M+CH3COO]- 398.15438 188.0
[M+Na-2H]- 360.11520 183.2
[M]+ 339.13998 175.9
[M]- 339.14108 175.9
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.