CID 14124

Vanilpyruvic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₅

SMILES

COC1=C(C=CC(=C1)CC(=O)C(=O)O)O

InChI

InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)

InChIKey

YGQHQTMRZPHIBB-UHFFFAOYSA-N

Compound name

3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 4
References: 84
Patents: 210.05283 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]+	211.06011	143.0
[M+Na]+	233.04205	153.4
[M+NH4]+	228.08665	148.6
[M+K]+	249.01599	150.3
[M-H]-	209.04555	141.9
[M+Na-2H]-	231.02750	146.6
[M]+	210.05228	143.8
[M]-	210.05338	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe