CID 117065479

104390-56-9

Structural Information

Molecular Formula

C₁₄H₁₇NO₆

SMILES

CC1=C(C(=CC=C1)C(=O)O)N(C(C)C(=O)O)C(=O)COC

InChI

InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20)

InChIKey

WFTHOCDLKYPFJX-UHFFFAOYSA-N

Compound name

2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 2
Patents: 295.1056 Da
Monoisotopic Mass: 1.1
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]+	296.11288	164.1
[M+Na]+	318.09482	168.9
[M-H]-	294.09832	166.3
[M+NH4]+	313.13942	178.0
[M+K]+	334.06876	169.5
[M+H-H2O]+	278.10286	157.4
[M+HCOO]-	340.10380	183.4
[M+CH3COO]-	354.11945	205.3
[M+Na-2H]-	316.08027	162.3
[M]+	295.10505	167.3
[M]-	295.10615	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe