CID 22869

1-naphthaleneacetic acid, alpha-(3-(dimethylamino)propyl)-alpha-ethyl-, hydrochloride

Structural Information

Molecular Formula

C₁₉H₂₅NO₂

SMILES

CCC(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O

InChI

InChI=1S/C19H25NO2/c1-4-19(18(21)22,13-8-14-20(2)3)17-12-7-10-15-9-5-6-11-16(15)17/h5-7,9-12H,4,8,13-14H2,1-3H3,(H,21,22)

InChIKey

ZIHBYLGRKYCYTL-UHFFFAOYSA-N

Compound name

5-(dimethylamino)-2-ethyl-2-naphthalen-1-ylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 299.18854 Da
Monoisotopic Mass: 1.9
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]+	300.195816	173.8
[M+Na]+	322.177758	178.3
[M-H]-	298.181264	177.4
[M+NH4]+	317.222363	189.6
[M+K]+	338.151698	175.3
[M+H-H2O]+	282.185800	166.7
[M+HCOO]-	344.186741	192.9
[M+CH3COO]-	358.202391	210.1
[M+Na-2H]-	320.163206	177.9
[M]+	299.18799142	176.1
[M]-	299.18908858	176.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe