CID 110729

5894-79-1

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

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

InChIKey

ORJFSDFCHJQCOH-UHFFFAOYSA-N

Compound name

methyl 3-oxo-2-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 64
Patents: 178.06299 Da
Monoisotopic Mass: 1.4
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]+	179.070266	136.0
[M+Na]+	201.052208	143.1
[M-H]-	177.055714	139.7
[M+NH4]+	196.096813	155.8
[M+K]+	217.026148	142.3
[M+H-H2O]+	161.060250	130.1
[M+HCOO]-	223.061191	159.4
[M+CH3COO]-	237.076841	179.7
[M+Na-2H]-	199.037656	141.3
[M]+	178.06244142	137.9
[M]-	178.06353858	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe