CID 6444659

1-(3-dibenzo(b,e)thiepin-11(6h)-ylidenepropyl)-4-phenylpiperidine hydrochloride

Structural Information

Molecular Formula
C28H29NS
SMILES
C1CN(CCC1C2=CC=CC=C2)CC/C=C/3\C4=CC=CC=C4CSC5=CC=CC=C53
InChI
InChI=1S/C28H29NS/c1-2-9-22(10-3-1)23-16-19-29(20-17-23)18-8-14-26-25-12-5-4-11-24(25)21-30-28-15-7-6-13-27(26)28/h1-7,9-15,23H,8,16-21H2/b26-14+
InChIKey
TVLPGQJHAOQJRS-VULFUBBASA-N
Compound name
1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.20206 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.20934 204.5
[M+Na]+ 434.19128 207.5
[M-H]- 410.19478 212.8
[M+NH4]+ 429.23588 214.6
[M+K]+ 450.16522 202.5
[M+H-H2O]+ 394.19932 195.7
[M+HCOO]- 456.20026 213.1
[M+CH3COO]- 470.21591 210.7
[M+Na-2H]- 432.17673 204.1
[M]+ 411.20151 197.4
[M]- 411.20261 197.4
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.