CID 673160

Ethyl vanillin isobutyrate

Structural Information

Molecular Formula

C₁₃H₁₆O₄

SMILES

CCOC1=C(C=CC(=C1)C=O)OC(=O)C(C)C

InChI

InChI=1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3

InChIKey

BTCQMCOBMIXUCG-UHFFFAOYSA-N

Compound name

(2-ethoxy-4-formylphenyl) 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 629
Patents: 236.10486 Da
Monoisotopic Mass: 2.5
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]+	237.112136	151.0
[M+Na]+	259.094078	158.6
[M-H]-	235.097584	154.9
[M+NH4]+	254.138683	169.1
[M+K]+	275.068018	157.7
[M+H-H2O]+	219.102120	144.9
[M+HCOO]-	281.103061	173.7
[M+CH3COO]-	295.118711	193.1
[M+Na-2H]-	257.079526	153.5
[M]+	236.10431142	156.3
[M]-	236.10540858	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe