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]+ 350.21148 186.2
[M+Na]+ 372.19342 189.5
[M-H]- 348.19692 195.3
[M+NH4]+ 367.23802 196.3
[M+K]+ 388.16736 189.0
[M+H-H2O]+ 332.20146 177.1
[M+HCOO]- 394.20240 199.3
[M+CH3COO]- 408.21805 194.4
[M+Na-2H]- 370.17887 186.9
[M]+ 349.20365 179.0
[M]- 349.20475 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.