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

4
Annotation Hits: 0
References: 1303
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]+	223.09648	147.8
[M+Na]+	245.07842	159.5
[M+NH4]+	240.12302	154.5
[M+K]+	261.05236	154.7
[M-H]-	221.08192	148.3
[M+Na-2H]-	243.06387	152.7
[M]+	222.08865	149.4
[M]-	222.08975	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe