CID 15094405

Methyl 3-acetylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC(=O)C1=CC(=CC=C1)C(=O)OC

InChI

InChI=1S/C10H10O3/c1-7(11)8-4-3-5-9(6-8)10(12)13-2/h3-6H,1-2H3

InChIKey

NCNUIUIDKJSGDM-UHFFFAOYSA-N

Compound name

methyl 3-acetylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 323
Patents: 178.06299 Da
Monoisotopic Mass: 1.9
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	136.4
[M+Na]+	201.05221	148.6
[M+NH4]+	196.09681	144.0
[M+K]+	217.02615	143.5
[M-H]-	177.05571	137.5
[M+Na-2H]-	199.03766	142.5
[M]+	178.06244	138.3
[M]-	178.06354	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe