CID 3074223

155444-13-6

Structural Information

Molecular Formula
C20H25N3O3S
SMILES
CN1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)OCCN4CCNCC4
InChI
InChI=1S/C20H25N3O3S/c1-22-18-8-4-2-6-16(18)20(26-15-14-23-12-10-21-11-13-23)17-7-3-5-9-19(17)27(22,24)25/h2-9,20-21H,10-15H2,1H3
InChIKey
MZHAKRBWNZMIEC-UHFFFAOYSA-N
Compound name
6-methyl-11-(2-piperazin-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

387.16165 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16893 189.9
[M+Na]+ 410.15087 200.9
[M+NH4]+ 405.19547 197.4
[M+K]+ 426.12481 191.3
[M-H]- 386.15437 192.1
[M+Na-2H]- 408.13632 195.4
[M]+ 387.16110 192.6
[M]- 387.16220 192.6
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.