CID 216580

37480-19-6

Structural Information

Molecular Formula
C22H24ClNO
SMILES
C1CCN(CC1)CC2=C(C3=C(C=C(C=C3)Cl)OCC2)C4=CC=CC=C4
InChI
InChI=1S/C22H24ClNO/c23-19-9-10-20-21(15-19)25-14-11-18(16-24-12-5-2-6-13-24)22(20)17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6,11-14,16H2
InChIKey
LRHKEXUSIFDRFW-UHFFFAOYSA-N
Compound name
1-[(8-chloro-5-phenyl-2,3-dihydro-1-benzoxepin-4-yl)methyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.15463 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.16191 185.6
[M+Na]+ 376.14385 190.9
[M-H]- 352.14735 194.3
[M+NH4]+ 371.18845 196.5
[M+K]+ 392.11779 188.8
[M+H-H2O]+ 336.15189 176.4
[M+HCOO]- 398.15283 195.9
[M+CH3COO]- 412.16848 194.3
[M+Na-2H]- 374.12930 188.0
[M]+ 353.15408 180.7
[M]- 353.15518 180.7
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.