CID 84835

Methyl benzoylformate

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

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

InChI

InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3

InChIKey

YLHXLHGIAMFFBU-UHFFFAOYSA-N

Compound name

methyl 2-oxo-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 15
References: 24190
Patents: 164.04735 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]+	165.054626	131.2
[M+Na]+	187.036568	138.7
[M-H]-	163.040074	135.1
[M+NH4]+	182.081173	151.6
[M+K]+	203.010508	138.2
[M+H-H2O]+	147.044610	125.6
[M+HCOO]-	209.045551	155.0
[M+CH3COO]-	223.061201	176.6
[M+Na-2H]-	185.022016	137.1
[M]+	164.04680142	132.7
[M]-	164.04789858	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe