CID 11769653

Monoallyl phthalate

Structural Information

Molecular Formula

C₁₁H₁₀O₄

SMILES

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

InChI

InChI=1S/C11H10O4/c1-2-7-15-11(14)9-6-4-3-5-8(9)10(12)13/h2-6H,1,7H2,(H,12,13)

InChIKey

UIYHUUARNKRKGV-UHFFFAOYSA-N

Compound name

2-prop-2-enoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3373
Patents: 206.0579 Da
Monoisotopic Mass: 2.3
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]+	207.065176	142.0
[M+Na]+	229.047118	149.3
[M-H]-	205.050624	144.4
[M+NH4]+	224.091723	160.1
[M+K]+	245.021058	147.3
[M+H-H2O]+	189.055160	136.2
[M+HCOO]-	251.056101	163.9
[M+CH3COO]-	265.071751	182.5
[M+Na-2H]-	227.032566	145.6
[M]+	206.05735142	143.5
[M]-	206.05844858	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe