CID 199027

3641-48-3

Structural Information

Molecular Formula

C₁₂H₁₃NO₆

SMILES

CC(=O)OC1=C(C=C(C=C1)CC(C(=O)O)N)C(=O)O

InChI

InChI=1S/C12H13NO6/c1-6(14)19-10-3-2-7(4-8(10)11(15)16)5-9(13)12(17)18/h2-4,9H,5,13H2,1H3,(H,15,16)(H,17,18)

InChIKey

QAAAKWYDNOYIMB-UHFFFAOYSA-N

Compound name

2-acetyloxy-5-(2-amino-2-carboxyethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 267.07428 Da
Monoisotopic Mass: -2.1
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]+	268.081556	156.6
[M+Na]+	290.063498	162.1
[M-H]-	266.067004	157.2
[M+NH4]+	285.108103	170.7
[M+K]+	306.037438	161.3
[M+H-H2O]+	250.071540	150.3
[M+HCOO]-	312.072481	175.4
[M+CH3COO]-	326.088131	195.6
[M+Na-2H]-	288.048946	155.4
[M]+	267.07373142	156.8
[M]-	267.07482858	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe