CID 11369918

5747-48-8

Structural Information

Molecular Formula
C17H17N3S
SMILES
C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42
InChI
InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
InChIKey
JLOAJISUHPIQOX-UHFFFAOYSA-N
Compound name
6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

368
Patents

295.11432 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12160 168.2
[M+Na]+ 318.10354 174.4
[M-H]- 294.10704 171.5
[M+NH4]+ 313.14814 180.3
[M+K]+ 334.07748 171.2
[M+H-H2O]+ 278.11158 159.4
[M+HCOO]- 340.11252 176.7
[M+CH3COO]- 354.12817 176.6
[M+Na-2H]- 316.08899 172.6
[M]+ 295.11377 161.5
[M]- 295.11487 161.5
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.