CID 19688564

Methyl 3-(2-oxoethyl)benzoate

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

InChI=1S/C10H10O3/c1-13-10(12)9-4-2-3-8(7-9)5-6-11/h2-4,6-7H,5H2,1H3

InChIKey

ZECXBDQLXINILP-UHFFFAOYSA-N

Compound name

methyl 3-(2-oxoethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 117
Patents: 178.06299 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]+	179.07027	136.5
[M+Na]+	201.05221	149.1
[M+NH4]+	196.09681	144.3
[M+K]+	217.02615	143.1
[M-H]-	177.05571	137.8
[M+Na-2H]-	199.03766	142.9
[M]+	178.06244	138.5
[M]-	178.06354	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe