CID 205490

Propiophenone, 3-(hexahydro-1h-azepin-1-yl)-, hydrochloride

Structural Information

Molecular Formula

C₁₅H₂₁NO

SMILES

C1CCCN(CC1)CCC(=O)C2=CC=CC=C2

InChI

InChI=1S/C15H21NO/c17-15(14-8-4-3-5-9-14)10-13-16-11-6-1-2-7-12-16/h3-5,8-9H,1-2,6-7,10-13H2

InChIKey

GAWIINVGWPHVKR-UHFFFAOYSA-N

Compound name

3-(azepan-1-yl)-1-phenylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 8
Patents: 231.16231 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	232.16959	155.2
[M+Na]+	254.15153	165.0
[M+NH4]+	249.19613	162.8
[M+K]+	270.12547	159.2
[M-H]-	230.15503	158.4
[M+Na-2H]-	252.13698	162.2
[M]+	231.16176	157.5
[M]-	231.16286	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe