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 193.9
[M+Na]+ 396.17565 198.5
[M-H]- 372.17915 203.1
[M+NH4]+ 391.22025 209.5
[M+K]+ 412.14959 196.2
[M+H-H2O]+ 356.18369 186.6
[M+HCOO]- 418.18463 208.5
[M+CH3COO]- 432.20028 202.8
[M+Na-2H]- 394.16110 197.3
[M]+ 373.18588 193.2
[M]- 373.18698 193.2
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.