CID 57076

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

Structural Information

Molecular Formula
C18H25NO2
SMILES
CC1=CC2=C(C=C1C)OCCC(C2=O)CN3CCCCC3
InChI
InChI=1S/C18H25NO2/c1-13-10-16-17(11-14(13)2)21-9-6-15(18(16)20)12-19-7-4-3-5-8-19/h10-11,15H,3-9,12H2,1-2H3
InChIKey
FXHAFOWGONXIOG-UHFFFAOYSA-N
Compound name
7,8-dimethyl-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

287.18854 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.195816 166.9
[M+Na]+ 310.177758 170.8
[M-H]- 286.181264 173.6
[M+NH4]+ 305.222363 180.1
[M+K]+ 326.151698 171.8
[M+H-H2O]+ 270.185800 159.4
[M+HCOO]- 332.186741 180.5
[M+CH3COO]- 346.202391 176.5
[M+Na-2H]- 308.163206 168.5
[M]+ 287.18799142 160.8
[M]- 287.18908858 160.8
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.