CID 22169584

Mono-2-ethoxyethyl phthalate

Structural Information

Molecular Formula

C₁₂H₁₄O₅

SMILES

CCOCCOC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C12H14O5/c1-2-16-7-8-17-12(15)10-6-4-3-5-9(10)11(13)14/h3-6H,2,7-8H2,1H3,(H,13,14)

InChIKey

FCJKZKYOELZWNI-UHFFFAOYSA-N

Compound name

2-(2-ethoxyethoxycarbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 238.08412 Da
Monoisotopic Mass: 1.3
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]+	239.091396	150.9
[M+Na]+	261.073338	157.3
[M-H]-	237.076844	153.0
[M+NH4]+	256.117943	167.7
[M+K]+	277.047278	156.3
[M+H-H2O]+	221.081380	144.5
[M+HCOO]-	283.082321	172.5
[M+CH3COO]-	297.097971	188.5
[M+Na-2H]-	259.058786	154.0
[M]+	238.08357142	154.9
[M]-	238.08466858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe