CID 3069614

Brn 4537255

Structural Information

Molecular Formula
C25H25NS
SMILES
C1CCN(CC1)C2=CC3=C(C=C2)C(C4=CC=CC=C4CS3)C5=CC=CC=C5
InChI
InChI=1S/C25H25NS/c1-3-9-19(10-4-1)25-22-12-6-5-11-20(22)18-27-24-17-21(13-14-23(24)25)26-15-7-2-8-16-26/h1,3-6,9-14,17,25H,2,7-8,15-16,18H2
InChIKey
JSVNAZQDAVBXML-UHFFFAOYSA-N
Compound name
1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.17078 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.17806 192.3
[M+Na]+ 394.16000 196.3
[M-H]- 370.16350 201.2
[M+NH4]+ 389.20460 204.0
[M+K]+ 410.13394 192.4
[M+H-H2O]+ 354.16804 184.0
[M+HCOO]- 416.16898 201.8
[M+CH3COO]- 430.18463 199.8
[M+Na-2H]- 392.14545 193.4
[M]+ 371.17023 185.2
[M]- 371.17133 185.2
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.