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

25
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

literature stripe

Patent stripe

patents stripe