CID 207303

29620-39-1

Structural Information

Molecular Formula

C₁₈H₂₉NO₂

SMILES

CCC(C)C(C1=CC=CC=C1)C(=O)OCCN(CC)CC

InChI

InChI=1S/C18H29NO2/c1-5-15(4)17(16-11-9-8-10-12-16)18(20)21-14-13-19(6-2)7-3/h8-12,15,17H,5-7,13-14H2,1-4H3

InChIKey

LKQUJKDIEHGPLY-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 3-methyl-2-phenylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 291.21982 Da
Monoisotopic Mass: 4.4
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]+	292.227096	176.4
[M+Na]+	314.209038	178.7
[M-H]-	290.212544	179.9
[M+NH4]+	309.253643	191.9
[M+K]+	330.182978	177.9
[M+H-H2O]+	274.217080	168.4
[M+HCOO]-	336.218021	197.1
[M+CH3COO]-	350.233671	211.8
[M+Na-2H]-	312.194486	175.4
[M]+	291.21927142	180.2
[M]-	291.22036858	180.2

Literature stripe

literature stripe

Patent stripe

patents stripe