CID 57064

1-benzoxepin-5(2h)-one, 3,4-dihydro-7-methyl-4-(piperidinomethyl)-, hydrochloride

Structural Information

Molecular Formula
C17H23NO2
SMILES
CC1=CC2=C(C=C1)OCCC(C2=O)CN3CCCCC3
InChI
InChI=1S/C17H23NO2/c1-13-5-6-16-15(11-13)17(19)14(7-10-20-16)12-18-8-3-2-4-9-18/h5-6,11,14H,2-4,7-10,12H2,1H3
InChIKey
DHLVAOIEKZBEEB-UHFFFAOYSA-N
Compound name
7-methyl-4-(piperidin-1-ylmethyl)-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

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.18016 167.7
[M+Na]+ 296.16210 178.5
[M+NH4]+ 291.20670 175.5
[M+K]+ 312.13604 172.4
[M-H]- 272.16560 172.6
[M+Na-2H]- 294.14755 172.4
[M]+ 273.17233 170.7
[M]- 273.17343 170.7
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.