CID 20262133

4-acetyl-3-methylbenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC1=C(C=CC(=C1)C(=O)O)C(=O)C

InChI

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

InChIKey

ATLFZUILURZTCQ-UHFFFAOYSA-N

Compound name

4-acetyl-3-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
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	136.5
[M+Na]+	201.05221	148.5
[M+NH4]+	196.09681	143.7
[M+K]+	217.02615	143.9
[M-H]-	177.05571	137.0
[M+Na-2H]-	199.03766	141.7
[M]+	178.06244	138.2
[M]-	178.06354	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe