CID 52746

73927-78-3

Structural Information

Molecular Formula
C22H28N2O2S
SMILES
C1CCN(CC1)CCCN2CCC3=CC=CC=C3S(=O)(=O)C4=CC=CC=C42
InChI
InChI=1S/C22H28N2O2S/c25-27(26)21-11-4-2-9-19(21)13-18-24(20-10-3-5-12-22(20)27)17-8-16-23-14-6-1-7-15-23/h2-5,9-12H,1,6-8,13-18H2
InChIKey
OWZWKFMDMAWURX-UHFFFAOYSA-N
Compound name
10-(3-piperidin-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

384.18716 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.19444 181.6
[M+Na]+ 407.17638 185.7
[M-H]- 383.17988 183.4
[M+NH4]+ 402.22098 187.3
[M+K]+ 423.15032 183.5
[M+H-H2O]+ 367.18442 175.7
[M+HCOO]- 429.18536 185.0
[M+CH3COO]- 443.20101 183.8
[M+Na-2H]- 405.16183 179.6
[M]+ 384.18661 180.4
[M]- 384.18771 180.4
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.