CID 3069615

Brn 4554086

Structural Information

Molecular Formula
C25H25NS
SMILES
C1CCN(CC1)C2(C3=CC=CC=C3CSC4=CC=CC=C42)C5=CC=CC=C5
InChI
InChI=1S/C25H25NS/c1-3-12-21(13-4-1)25(26-17-9-2-10-18-26)22-14-6-5-11-20(22)19-27-24-16-8-7-15-23(24)25/h1,3-8,11-16H,2,9-10,17-19H2
InChIKey
YTQFKOJNPHDIOE-UHFFFAOYSA-N
Compound name
1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.17078 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.17806 194.5
[M+Na]+ 394.16000 198.7
[M-H]- 370.16350 203.2
[M+NH4]+ 389.20460 207.8
[M+K]+ 410.13394 194.4
[M+H-H2O]+ 354.16804 185.4
[M+HCOO]- 416.16898 204.0
[M+CH3COO]- 430.18463 201.9
[M+Na-2H]- 392.14545 196.9
[M]+ 371.17023 187.2
[M]- 371.17133 187.2
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.