CID 55300

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

Structural Information

Molecular Formula
C25H27NS
SMILES
CN(C)CCCC1=CC2=C(C=C1)C(C3=CC=CC=C3CS2)C4=CC=CC=C4
InChI
InChI=1S/C25H27NS/c1-26(2)16-8-9-19-14-15-23-24(17-19)27-18-21-12-6-7-13-22(21)25(23)20-10-4-3-5-11-20/h3-7,10-15,17,25H,8-9,16,18H2,1-2H3
InChIKey
VBZPWRCSGSMLTF-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.18643 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.19371 192.5
[M+Na]+ 396.17565 197.0
[M-H]- 372.17915 201.9
[M+NH4]+ 391.22025 206.5
[M+K]+ 412.14959 195.1
[M+H-H2O]+ 356.18369 185.8
[M+HCOO]- 418.18463 207.2
[M+CH3COO]- 432.20028 201.5
[M+Na-2H]- 394.16110 194.4
[M]+ 373.18588 192.0
[M]- 373.18698 192.0
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.