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]+ 371.17878 184.1
[M+Na]+ 393.16072 188.9
[M-H]- 369.16422 186.3
[M+NH4]+ 388.20532 191.0
[M+K]+ 409.13466 186.8
[M+H-H2O]+ 353.16876 178.7
[M+HCOO]- 415.16970 188.6
[M+CH3COO]- 429.18535 186.7
[M+Na-2H]- 391.14617 181.0
[M]+ 370.17095 183.8
[M]- 370.17205 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.