CID 4605310

13160-01-5

Structural Information

Molecular Formula

C₁₈H₂₁NO₄

SMILES

CCOC(=O)C1=CC=C(C=C1)NCC2=CC(=C(C=C2)OC)OC

InChI

InChI=1S/C18H21NO4/c1-4-23-18(20)14-6-8-15(9-7-14)19-12-13-5-10-16(21-2)17(11-13)22-3/h5-11,19H,4,12H2,1-3H3

InChIKey

IGEVJXFHBRPDLX-UHFFFAOYSA-N

Compound name

ethyl 4-[(3,4-dimethoxyphenyl)methylamino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 315.14706 Da
Monoisotopic Mass: 3.6
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]+	316.154336	173.8
[M+Na]+	338.136278	180.2
[M-H]-	314.139784	180.5
[M+NH4]+	333.180883	188.0
[M+K]+	354.110218	177.8
[M+H-H2O]+	298.144320	165.1
[M+HCOO]-	360.145261	197.8
[M+CH3COO]-	374.160911	210.1
[M+Na-2H]-	336.121726	176.8
[M]+	315.14651142	179.0
[M]-	315.14760858	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe