CID 28296

Acetylmelilotic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CC(=O)OC(=O)CCC1=CC=CC=C1O

InChI

InChI=1S/C11H12O4/c1-8(12)15-11(14)7-6-9-4-2-3-5-10(9)13/h2-5,13H,6-7H2,1H3

InChIKey

HWHJTMNRGPJBSF-UHFFFAOYSA-N

Compound name

acetyl 3-(2-hydroxyphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 208.07356 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]+	209.08084	144.7
[M+Na]+	231.06278	155.6
[M+NH4]+	226.10738	151.2
[M+K]+	247.03672	151.1
[M-H]-	207.06628	144.6
[M+Na-2H]-	229.04823	149.3
[M]+	208.07301	145.9
[M]-	208.07411	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe