CID 71587874

Vanillyl lactate

Structural Information

Molecular Formula

C₁₁H₁₂O₅

SMILES

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

InChI

InChI=1S/C11H12O5/c1-7(13)11(14)16-9-4-3-8(6-12)5-10(9)15-2/h3-7,13H,1-2H3

InChIKey

QZXCQBNFILFNOE-UHFFFAOYSA-N

Compound name

(4-formyl-2-methoxyphenyl) 2-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 42
Patents: 224.06847 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]+	225.07575	145.2
[M+Na]+	247.05769	153.0
[M-H]-	223.06119	148.0
[M+NH4]+	242.10229	162.9
[M+K]+	263.03163	152.4
[M+H-H2O]+	207.06573	139.4
[M+HCOO]-	269.06667	167.2
[M+CH3COO]-	283.08232	186.7
[M+Na-2H]-	245.04314	148.2
[M]+	224.06792	149.3
[M]-	224.06902	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe