CID 13353972

2-methyl-11-(2-(4-methylpiperazino)ethoxy)-6,11-dihydrodibenzo(b,e)thiepin bis(maleate)

Structural Information

Molecular Formula
C22H28N2OS
SMILES
CC1=CC2=C(C=C1)SCC3=CC=CC=C3C2OCCN4CCN(CC4)C
InChI
InChI=1S/C22H28N2OS/c1-17-7-8-21-20(15-17)22(19-6-4-3-5-18(19)16-26-21)25-14-13-24-11-9-23(2)10-12-24/h3-8,15,22H,9-14,16H2,1-2H3
InChIKey
QMZKWJPTPDQJRS-UHFFFAOYSA-N
Compound name
1-methyl-4-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.19223 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19951 189.5
[M+Na]+ 391.18145 193.9
[M-H]- 367.18495 194.6
[M+NH4]+ 386.22605 200.9
[M+K]+ 407.15539 191.7
[M+H-H2O]+ 351.18949 180.6
[M+HCOO]- 413.19043 197.6
[M+CH3COO]- 427.20608 196.9
[M+Na-2H]- 389.16690 189.6
[M]+ 368.19168 186.1
[M]- 368.19278 186.2
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.