CID 41722

1-benzoxepin-5(2h)-one, 3,4-dihydro-7,8-dimethyl-4-piperidino-, hydrochloride

Structural Information

Molecular Formula
C17H23NO2
SMILES
CC1=CC2=C(C=C1C)OCCC(C2=O)N3CCCCC3
InChI
InChI=1S/C17H23NO2/c1-12-10-14-16(11-13(12)2)20-9-6-15(17(14)19)18-7-4-3-5-8-18/h10-11,15H,3-9H2,1-2H3
InChIKey
BDAUOMNSOAFKNK-UHFFFAOYSA-N
Compound name
7,8-dimethyl-4-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.17288 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.18016 162.4
[M+Na]+ 296.16210 166.8
[M-H]- 272.16560 169.3
[M+NH4]+ 291.20670 176.2
[M+K]+ 312.13604 168.0
[M+H-H2O]+ 256.17014 155.1
[M+HCOO]- 318.17108 176.4
[M+CH3COO]- 332.18673 172.5
[M+Na-2H]- 294.14755 164.6
[M]+ 273.17233 156.0
[M]- 273.17343 156.0
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.