CID 539829

Vanillin isobutyrate

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

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

InChI

InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3

InChIKey

BGKAKRUFBSTALK-UHFFFAOYSA-N

Compound name

(4-formyl-2-methoxyphenyl) 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 1359
Patents: 222.0892 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]+	223.096476	146.3
[M+Na]+	245.078418	154.3
[M-H]-	221.081924	150.3
[M+NH4]+	240.123023	164.9
[M+K]+	261.052358	153.7
[M+H-H2O]+	205.086460	140.3
[M+HCOO]-	267.087401	169.2
[M+CH3COO]-	281.103051	190.1
[M+Na-2H]-	243.063866	149.2
[M]+	222.08865142	151.2
[M]-	222.08974858	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe