CID 3018973

Dimethyl (4-hydroxyphenyl)malonate

Structural Information

Molecular Formula

C₁₁H₁₂O₅

SMILES

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

InChI

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

InChIKey

LWIPABRAHRZWNP-UHFFFAOYSA-N

Compound name

dimethyl 2-(4-hydroxyphenyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 224.06847 Da
Monoisotopic Mass: 1.5
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]+	225.075746	146.3
[M+Na]+	247.057688	153.0
[M-H]-	223.061194	148.7
[M+NH4]+	242.102293	163.6
[M+K]+	263.031628	152.8
[M+H-H2O]+	207.065730	140.3
[M+HCOO]-	269.066671	167.2
[M+CH3COO]-	283.082321	185.8
[M+Na-2H]-	245.043136	148.7
[M]+	224.06792142	149.2
[M]-	224.06901858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe