CID 53758591

Methyl 4-(3-oxoprop-1-en-1-yl)benzoate

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

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

InChI

InChI=1S/C11H10O3/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h2-8H,1H3

InChIKey

DGFSQBWTYWEVET-UHFFFAOYSA-N

Compound name

methyl 4-(3-oxoprop-1-enyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 190.06299 Da
Monoisotopic Mass: 2.2
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]+	191.070266	138.3
[M+Na]+	213.052208	146.6
[M-H]-	189.055714	142.2
[M+NH4]+	208.096813	158.1
[M+K]+	229.026148	144.5
[M+H-H2O]+	173.060250	132.6
[M+HCOO]-	235.061191	162.7
[M+CH3COO]-	249.076841	181.4
[M+Na-2H]-	211.037656	143.7
[M]+	190.06244142	140.9
[M]-	190.06353858	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe