CID 493848

Chembl420491

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₆

SMILES

CC(=O)NC1=C(C=C(C=C1)C(=O)O)NC(=O)C(CO)O

InChI

InChI=1S/C12H14N2O6/c1-6(16)13-8-3-2-7(12(19)20)4-9(8)14-11(18)10(17)5-15/h2-4,10,15,17H,5H2,1H3,(H,13,16)(H,14,18)(H,19,20)

InChIKey

MEGUTPJMWHCEJI-UHFFFAOYSA-N

Compound name

4-acetamido-3-(2,3-dihydroxypropanoylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 282.08517 Da
Monoisotopic Mass: -0.9
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]+	283.09245	160.8
[M+Na]+	305.07439	164.9
[M-H]-	281.07789	160.4
[M+NH4]+	300.11899	173.4
[M+K]+	321.04833	163.8
[M+H-H2O]+	265.08243	154.0
[M+HCOO]-	327.08337	179.6
[M+CH3COO]-	341.09902	198.8
[M+Na-2H]-	303.05984	160.4
[M]+	282.08462	159.1
[M]-	282.08572	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe