CID 85462

Methoxyethyl phthalate

Structural Information

Molecular Formula

C₁₁H₁₂O₅

SMILES

COCCOC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C11H12O5/c1-15-6-7-16-11(14)9-5-3-2-4-8(9)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)

InChIKey

NGFWAKGWMSOVMP-UHFFFAOYSA-N

Compound name

2-(2-methoxyethoxycarbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 144
Patents: 224.06847 Da
Monoisotopic Mass: 1.0
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	147.4
[M+Na]+	247.05769	157.8
[M+NH4]+	242.10229	153.2
[M+K]+	263.03163	153.9
[M-H]-	223.06119	146.7
[M+Na-2H]-	245.04314	151.6
[M]+	224.06792	148.3
[M]-	224.06902	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe