CID 217891

8-ethoxy-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin dimethanesulfonate

Structural Information

Molecular Formula
C21H26N2OS
SMILES
CCOC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C
InChI
InChI=1S/C21H26N2OS/c1-3-24-17-8-9-21-18(15-17)19(23-12-10-22(2)11-13-23)14-16-6-4-5-7-20(16)25-21/h4-9,15,19H,3,10-14H2,1-2H3
InChIKey
TYWXGBSIJSDHTI-UHFFFAOYSA-N
Compound name
1-(3-ethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.17657 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18385 185.4
[M+Na]+ 377.16579 190.2
[M-H]- 353.16929 190.7
[M+NH4]+ 372.21039 197.3
[M+K]+ 393.13973 188.3
[M+H-H2O]+ 337.17383 176.7
[M+HCOO]- 399.17477 193.8
[M+CH3COO]- 413.19042 193.3
[M+Na-2H]- 375.15124 186.0
[M]+ 354.17602 181.8
[M]- 354.17712 181.8
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.