CID 57074

96401-75-1

Structural Information

Molecular Formula
C23H27NO2
SMILES
CC1=CC2=C(C=C1)OCCC(C2=O)CN3CCC(CC3)C4=CC=CC=C4
InChI
InChI=1S/C23H27NO2/c1-17-7-8-22-21(15-17)23(25)20(11-14-26-22)16-24-12-9-19(10-13-24)18-5-3-2-4-6-18/h2-8,15,19-20H,9-14,16H2,1H3
InChIKey
ZPMWIZFWVZEBTB-UHFFFAOYSA-N
Compound name
7-methyl-4-[(4-phenylpiperidin-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.2042 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.211476 186.2
[M+Na]+ 372.193418 189.5
[M-H]- 348.196924 195.3
[M+NH4]+ 367.238023 196.3
[M+K]+ 388.167358 189.0
[M+H-H2O]+ 332.201460 177.1
[M+HCOO]- 394.202401 199.3
[M+CH3COO]- 408.218051 194.4
[M+Na-2H]- 370.178866 186.9
[M]+ 349.20365142 179.0
[M]- 349.20474858 179.0
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.