CID 55298

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

Structural Information

Molecular Formula
C25H27NS
SMILES
CN(C)CCCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C4=CC=CC=C4
InChI
InChI=1S/C25H27NS/c1-26(2)18-10-17-25(21-12-4-3-5-13-21)22-14-7-6-11-20(22)19-27-24-16-9-8-15-23(24)25/h3-9,11-16H,10,17-19H2,1-2H3
InChIKey
SGWXIRVOTYZZKB-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.18643 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.19371 189.1
[M+Na]+ 396.17565 202.5
[M+NH4]+ 391.22025 200.5
[M+K]+ 412.14959 189.5
[M-H]- 372.17915 196.6
[M+Na-2H]- 394.16110 199.5
[M]+ 373.18588 194.2
[M]- 373.18698 194.2
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.