CID 106597

Schembl527836

Structural Information

Molecular Formula

C₁₁H₁₀O₄

SMILES

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

InChI

InChI=1S/C11H10O4/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)

InChIKey

QKUGKZFASYQCGO-UHFFFAOYSA-N

Compound name

4-oxo-4-phenylmethoxybut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 846
Patents: 206.0579 Da
Monoisotopic Mass: 1.7
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	143.2
[M+Na]+	229.047118	149.6
[M-H]-	205.050624	145.2
[M+NH4]+	224.091723	161.0
[M+K]+	245.021058	147.6
[M+H-H2O]+	189.055160	137.2
[M+HCOO]-	251.056101	165.1
[M+CH3COO]-	265.071751	180.6
[M+Na-2H]-	227.032566	147.4
[M]+	206.05735142	144.2
[M]-	206.05844858	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe