CID 85444

Methyl 5-acetylsalicylate

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

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

InChI

InChI=1S/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2H3

InChIKey

XLSMGNNWSRNTIQ-UHFFFAOYSA-N

Compound name

methyl 5-acetyl-2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 556
Patents: 194.0579 Da
Monoisotopic Mass: 2.0
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]+	195.06518	139.6
[M+Na]+	217.04712	151.1
[M+NH4]+	212.09172	146.2
[M+K]+	233.02106	147.1
[M-H]-	193.05062	139.6
[M+Na-2H]-	215.03257	144.3
[M]+	194.05735	141.0
[M]-	194.05845	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe