CID 3056982

73927-22-7

Structural Information

Molecular Formula

C₁₂H₁₇NO₅

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OCCN

InChI

InChI=1S/C12H17NO5/c1-15-9-6-8(12(14)18-5-4-13)7-10(16-2)11(9)17-3/h6-7H,4-5,13H2,1-3H3

InChIKey

WKVDXWGXJFMLAU-UHFFFAOYSA-N

Compound name

2-aminoethyl 3,4,5-trimethoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.11067 Da
Monoisotopic Mass: 0.7
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]+	256.117946	155.2
[M+Na]+	278.099888	162.8
[M-H]-	254.103394	158.7
[M+NH4]+	273.144493	172.1
[M+K]+	294.073828	162.6
[M+H-H2O]+	238.107930	148.3
[M+HCOO]-	300.108871	179.4
[M+CH3COO]-	314.124521	197.9
[M+Na-2H]-	276.085336	157.8
[M]+	255.11012142	161.4
[M]-	255.11121858	161.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.