CID 3069620

11-(3-morpholinopropylamino)-11-phenyl-6,11-dihydrodibenzo(b,e)thiepin maleate

Structural Information

Molecular Formula
C27H30N2OS
SMILES
C1COCCN1CCCNC2(C3=CC=CC=C3CSC4=CC=CC=C42)C5=CC=CC=C5
InChI
InChI=1S/C27H30N2OS/c1-2-10-23(11-3-1)27(28-15-8-16-29-17-19-30-20-18-29)24-12-5-4-9-22(24)21-31-26-14-7-6-13-25(26)27/h1-7,9-14,28H,8,15-21H2
InChIKey
OEUTYOXZVUKZQH-UHFFFAOYSA-N
Compound name
N-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.2079 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.21518 206.2
[M+Na]+ 453.19712 208.8
[M-H]- 429.20062 215.0
[M+NH4]+ 448.24172 215.6
[M+K]+ 469.17106 206.2
[M+H-H2O]+ 413.20516 196.2
[M+HCOO]- 475.20610 215.4
[M+CH3COO]- 489.22175 212.3
[M+Na-2H]- 451.18257 209.4
[M]+ 430.20735 200.7
[M]- 430.20845 200.7
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.