CID 60504

2-((hexahydro-1h-azepin-1-yl)methyl)butyrophenone hydrochloride

Structural Information

Molecular Formula
C17H25NO
SMILES
CCC(CN1CCCCCC1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H25NO/c1-2-15(14-18-12-8-3-4-9-13-18)17(19)16-10-6-5-7-11-16/h5-7,10-11,15H,2-4,8-9,12-14H2,1H3
InChIKey
FELDAHOYPYZZAU-UHFFFAOYSA-N
Compound name
2-(azepan-1-ylmethyl)-1-phenylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.1936 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.200876 160.0
[M+Na]+ 282.182818 160.6
[M-H]- 258.186324 164.4
[M+NH4]+ 277.227423 173.5
[M+K]+ 298.156758 161.9
[M+H-H2O]+ 242.190860 152.2
[M+HCOO]- 304.191801 175.7
[M+CH3COO]- 318.207451 198.4
[M+Na-2H]- 280.168266 161.0
[M]+ 259.19305142 153.0
[M]- 259.19414858 153.0
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.