CID 75318

Monoethyl phthalate

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

CCOC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)

InChIKey

YWWHKOHZGJFMIE-UHFFFAOYSA-N

Compound name

2-ethoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 153
References: 6452
Patents: 194.0579 Da
Monoisotopic Mass: 1.8
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]+	195.065176	138.7
[M+Na]+	217.047118	146.2
[M-H]-	193.050624	141.3
[M+NH4]+	212.091723	157.4
[M+K]+	233.021058	145.1
[M+H-H2O]+	177.055160	133.1
[M+HCOO]-	239.056101	160.8
[M+CH3COO]-	253.071751	180.3
[M+Na-2H]-	215.032566	142.9
[M]+	194.05735142	140.6
[M]-	194.05844858	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe