CID 9920933

4-amino-4-deoxyprephenate

Structural Information

Molecular Formula

C₁₀H₁₁NO₅

SMILES

C1=CC(C=CC1N)(CC(=O)C(=O)O)C(=O)O

InChI

InChI=1S/C10H11NO5/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6H,5,11H2,(H,13,14)(H,15,16)

InChIKey

OJJQTAMHYLSXHT-UHFFFAOYSA-N

Compound name

4-amino-1-(2-carboxy-2-oxoethyl)cyclohexa-2,5-diene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 225.06372 Da
Monoisotopic Mass: -3.0
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]+	226.070996	146.6
[M+Na]+	248.052938	152.5
[M-H]-	224.056444	147.1
[M+NH4]+	243.097543	164.2
[M+K]+	264.026878	151.2
[M+H-H2O]+	208.060980	141.9
[M+HCOO]-	270.061921	165.4
[M+CH3COO]-	284.077571	185.5
[M+Na-2H]-	246.038386	148.6
[M]+	225.06317142	143.9
[M]-	225.06426858	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe