CID 81839

7372-13-6

Structural Information

Molecular Formula

C₁₁H₁₃NO₅

SMILES

C1=CC=C(C(=C1)CN(CC(=O)O)CC(=O)O)O

InChI

InChI=1S/C11H13NO5/c13-9-4-2-1-3-8(9)5-12(6-10(14)15)7-11(16)17/h1-4,13H,5-7H2,(H,14,15)(H,16,17)

InChIKey

WEEDGRHKIMNHJA-UHFFFAOYSA-N

Compound name

2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 96
Patents: 239.07938 Da
Monoisotopic Mass: -2.2
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]+	240.086656	150.8
[M+Na]+	262.068598	155.8
[M-H]-	238.072104	151.5
[M+NH4]+	257.113203	166.1
[M+K]+	278.042538	154.8
[M+H-H2O]+	222.076640	144.3
[M+HCOO]-	284.077581	171.1
[M+CH3COO]-	298.093231	189.9
[M+Na-2H]-	260.054046	152.8
[M]+	239.07883142	151.1
[M]-	239.07992858	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe