CID 11776829

Einecs 259-197-9

Structural Information

Molecular Formula

C₁₄H₁₉NO₃

SMILES

CC(=O)CC(=O)OCCN(C)CC1=CC=CC=C1

InChI

InChI=1S/C14H19NO3/c1-12(16)10-14(17)18-9-8-15(2)11-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3

InChIKey

HPHPTGDPZSEYMB-UHFFFAOYSA-N

Compound name

2-[benzyl(methyl)amino]ethyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 249.13649 Da
Monoisotopic Mass: 1.5
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]+	250.14377	159.0
[M+Na]+	272.12571	163.5
[M-H]-	248.12921	163.2
[M+NH4]+	267.17031	176.1
[M+K]+	288.09965	163.1
[M+H-H2O]+	232.13375	151.6
[M+HCOO]-	294.13469	182.5
[M+CH3COO]-	308.15034	200.1
[M+Na-2H]-	270.11116	161.6
[M]+	249.13594	162.8
[M]-	249.13704	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe