CID 52747

5h-dibenzo(b,g)(1,4)thiazocine, 6,7-dihydro-5-(3-pyrrolidinylpropyl)-, 12,12-dioxide

Structural Information

Molecular Formula
C21H26N2O2S
SMILES
C1CCN(C1)CCCN2CCC3=CC=CC=C3S(=O)(=O)C4=CC=CC=C42
InChI
InChI=1S/C21H26N2O2S/c24-26(25)20-10-3-1-8-18(20)12-17-23(19-9-2-4-11-21(19)26)16-7-15-22-13-5-6-14-22/h1-4,8-11H,5-7,12-17H2
InChIKey
RRRYGWZTIAEEJV-UHFFFAOYSA-N
Compound name
10-(3-pyrrolidin-1-ylpropyl)-11,12-dihydrobenzo[b][1,6]benzothiazocine 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1715 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.178776 184.1
[M+Na]+ 393.160718 188.9
[M-H]- 369.164224 186.3
[M+NH4]+ 388.205323 191.0
[M+K]+ 409.134658 186.8
[M+H-H2O]+ 353.168760 178.7
[M+HCOO]- 415.169701 188.5
[M+CH3COO]- 429.185351 186.7
[M+Na-2H]- 391.146166 181.0
[M]+ 370.17095142 183.8
[M]- 370.17204858 183.8
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.