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]+ 260.20088 160.0
[M+Na]+ 282.18282 160.6
[M-H]- 258.18632 164.4
[M+NH4]+ 277.22742 173.5
[M+K]+ 298.15676 161.9
[M+H-H2O]+ 242.19086 152.2
[M+HCOO]- 304.19180 175.7
[M+CH3COO]- 318.20745 198.4
[M+Na-2H]- 280.16827 161.0
[M]+ 259.19305 153.0
[M]- 259.19415 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.