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]+ 274.180156 162.4
[M+Na]+ 296.162098 165.9
[M-H]- 272.165604 168.9
[M+NH4]+ 291.206703 175.9
[M+K]+ 312.136038 167.0
[M+H-H2O]+ 256.170140 154.9
[M+HCOO]- 318.171081 176.4
[M+CH3COO]- 332.186731 172.2
[M+Na-2H]- 294.147546 165.2
[M]+ 273.17233142 155.7
[M]- 273.17342858 155.7
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.