CID 20455363

Schembl11041492

Structural Information

Molecular Formula

C₁₂H₁₇NO₄

SMILES

COCCOCCOC(=O)C1=CC=CC=C1N

InChI

InChI=1S/C12H17NO4/c1-15-6-7-16-8-9-17-12(14)10-4-2-3-5-11(10)13/h2-5H,6-9,13H2,1H3

InChIKey

CUFCLXDIPLDIKQ-UHFFFAOYSA-N

Compound name

2-(2-methoxyethoxy)ethyl 2-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 239.11575 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]+	240.123026	153.4
[M+Na]+	262.104968	159.4
[M-H]-	238.108474	156.2
[M+NH4]+	257.149573	170.4
[M+K]+	278.078908	158.4
[M+H-H2O]+	222.113010	146.3
[M+HCOO]-	284.113951	177.5
[M+CH3COO]-	298.129601	193.2
[M+Na-2H]-	260.090416	157.3
[M]+	239.11520142	157.3
[M]-	239.11629858	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe