CID 23137

2-oxopropyl benzoate

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

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

InChIKey

JJANSRGIKCRCFG-UHFFFAOYSA-N

Compound name

2-oxopropyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 50
Patents: 178.06299 Da
Monoisotopic Mass: 1.5
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	137.0
[M+Na]+	201.05221	148.8
[M+NH4]+	196.09681	144.6
[M+K]+	217.02615	143.5
[M-H]-	177.05571	138.0
[M+Na-2H]-	199.03766	143.2
[M]+	178.06244	138.7
[M]-	178.06354	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe