CID 57072

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

Structural Information

Molecular Formula
C18H25NO2
SMILES
CC1CCCN(C1)CC2CCOC3=C(C2=O)C=C(C=C3)C
InChI
InChI=1S/C18H25NO2/c1-13-5-6-17-16(10-13)18(20)15(7-9-21-17)12-19-8-3-4-14(2)11-19/h5-6,10,14-15H,3-4,7-9,11-12H2,1-2H3
InChIKey
SECVPXDUMSAZER-UHFFFAOYSA-N
Compound name
7-methyl-4-[(3-methylpiperidin-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

287.18854 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.19582 166.9
[M+Na]+ 310.17776 170.8
[M-H]- 286.18126 173.6
[M+NH4]+ 305.22236 180.1
[M+K]+ 326.15170 171.8
[M+H-H2O]+ 270.18580 159.4
[M+HCOO]- 332.18674 180.5
[M+CH3COO]- 346.20239 176.5
[M+Na-2H]- 308.16321 168.5
[M]+ 287.18799 160.8
[M]- 287.18909 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.