CID 137990

Methyl 4-acetylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

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

InChIKey

QNTSFZXGLAHYLC-UHFFFAOYSA-N

Compound name

methyl 4-acetylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1179
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]+	179.070266	134.8
[M+Na]+	201.052208	142.9
[M-H]-	177.055714	138.9
[M+NH4]+	196.096813	155.0
[M+K]+	217.026148	142.1
[M+H-H2O]+	161.060250	129.3
[M+HCOO]-	223.061191	158.3
[M+CH3COO]-	237.076841	180.8
[M+Na-2H]-	199.037656	139.5
[M]+	178.06244142	137.2
[M]-	178.06353858	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe