CID 3074221

155444-11-4

Structural Information

Molecular Formula
C21H26N2O3S
SMILES
CN1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)OCCN4CCCCC4
InChI
InChI=1S/C21H26N2O3S/c1-22-19-11-5-3-9-17(19)21(26-16-15-23-13-7-2-8-14-23)18-10-4-6-12-20(18)27(22,24)25/h3-6,9-12,21H,2,7-8,13-16H2,1H3
InChIKey
ZNCGJRGLGWCSOK-UHFFFAOYSA-N
Compound name
6-methyl-11-(2-piperidin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1664 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.17368 189.9
[M+Na]+ 409.15562 201.4
[M+NH4]+ 404.20022 198.4
[M+K]+ 425.12956 191.1
[M-H]- 385.15912 193.3
[M+Na-2H]- 407.14107 196.1
[M]+ 386.16585 193.2
[M]- 386.16695 193.2
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.