CID 3048236

Naphthalene, 8-isovaleryl-5-methoxy-1-(1-pyrrolidinyl)-1,2,3,4-tetrahydro-, hydrochloride

Structural Information

Molecular Formula

C₂₀H₂₉NO₂

SMILES

CC(C)CC(=O)C1=C2C(CCCC2=C(C=C1)OC)N3CCCC3

InChI

InChI=1S/C20H29NO2/c1-14(2)13-18(22)15-9-10-19(23-3)16-7-6-8-17(20(15)16)21-11-4-5-12-21/h9-10,14,17H,4-8,11-13H2,1-3H3

InChIKey

MXOFHTMUTFCMAM-UHFFFAOYSA-N

Compound name

1-(4-methoxy-8-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.21982 Da
Monoisotopic Mass: 3.9
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]+	316.227096	179.7
[M+Na]+	338.209038	183.1
[M-H]-	314.212544	184.4
[M+NH4]+	333.253643	195.3
[M+K]+	354.182978	179.4
[M+H-H2O]+	298.217080	171.5
[M+HCOO]-	360.218021	194.0
[M+CH3COO]-	374.233671	209.9
[M+Na-2H]-	336.194486	176.4
[M]+	315.21927142	177.1
[M]-	315.22036858	177.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.