CID 9542989

2-hydroxy-3-carboxybenzalpyruvate

Structural Information

Molecular Formula

C₁₁H₈O₆

SMILES

C1=CC(=C(C(=C1)C(=O)O)O)/C=C/C(=O)C(=O)O

InChI

InChI=1S/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/b5-4+

InChIKey

NCSHNHYNPKPIAU-SNAWJCMRSA-N

Compound name

3-[(E)-3-carboxy-3-oxoprop-1-enyl]-2-hydroxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 236.03209 Da
Monoisotopic Mass: 1.5
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]+	237.039366	146.3
[M+Na]+	259.021308	153.3
[M-H]-	235.024814	146.2
[M+NH4]+	254.065913	161.6
[M+K]+	274.995248	150.9
[M+H-H2O]+	219.029350	140.8
[M+HCOO]-	281.030291	164.7
[M+CH3COO]-	295.045941	183.6
[M+Na-2H]-	257.006756	147.1
[M]+	236.03154142	145.9
[M]-	236.03263858	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe