CID 78094

4386-39-4

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

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

InChI

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

InChIKey

XRBMKGUDDJPAMH-UHFFFAOYSA-N

Compound name

2-acetyloxy-3-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 145
Patents: 194.0579 Da
Monoisotopic Mass: 1.6
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]+	195.065176	137.7
[M+Na]+	217.047118	146.1
[M-H]-	193.050624	140.7
[M+NH4]+	212.091723	156.7
[M+K]+	233.021058	145.0
[M+H-H2O]+	177.055160	132.3
[M+HCOO]-	239.056101	159.8
[M+CH3COO]-	253.071751	181.6
[M+Na-2H]-	215.032566	141.2
[M]+	194.05735142	139.9
[M]-	194.05844858	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe