CID 57086

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

Structural Information

Molecular Formula
C18H25NO2
SMILES
CC1=CC2=C(C=C1)OCCC(C2=O)CN3CCCCCC3
InChI
InChI=1S/C18H25NO2/c1-14-6-7-17-16(12-14)18(20)15(8-11-21-17)13-19-9-4-2-3-5-10-19/h6-7,12,15H,2-5,8-11,13H2,1H3
InChIKey
CLERSNHNVOLQIW-UHFFFAOYSA-N
Compound name
4-(azepan-1-ylmethyl)-7-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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.19582 169.9
[M+Na]+ 310.17776 174.4
[M-H]- 286.18126 177.5
[M+NH4]+ 305.22236 181.5
[M+K]+ 326.15170 175.4
[M+H-H2O]+ 270.18580 164.6
[M+HCOO]- 332.18674 182.4
[M+CH3COO]- 346.20239 178.2
[M+Na-2H]- 308.16321 171.4
[M]+ 287.18799 162.4
[M]- 287.18909 162.4
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.