CID 111778

Ethyl vanillylformate

Structural Information

Molecular Formula

C₁₁H₁₂O₅

SMILES

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

InChI

InChI=1S/C11H12O5/c1-3-15-11(13)16-9-5-4-8(7-12)10(6-9)14-2/h4-7H,3H2,1-2H3

InChIKey

SCPKWCCIBUSJSP-UHFFFAOYSA-N

Compound name

ethyl (4-formyl-3-methoxyphenyl) carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 224.06847 Da
Monoisotopic Mass: 1.9
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	146.7
[M+Na]+	247.05769	158.4
[M+NH4]+	242.10229	153.0
[M+K]+	263.03163	153.6
[M-H]-	223.06119	146.8
[M+Na-2H]-	245.04314	151.6
[M]+	224.06792	148.1
[M]-	224.06902	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe