CID 3022968

Acetylphthalic acid

Structural Information

Molecular Formula

C₁₀H₈O₅

SMILES

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

InChI

InChI=1S/C10H8O5/c1-5(11)6-3-2-4-7(9(12)13)8(6)10(14)15/h2-4H,1H3,(H,12,13)(H,14,15)

InChIKey

QFNYIIZQJHOGII-UHFFFAOYSA-N

Compound name

3-acetylphthalic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1355
Patents: 208.03717 Da
Monoisotopic Mass: 0.3
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]+	209.044446	139.3
[M+Na]+	231.026388	147.1
[M-H]-	207.029894	140.9
[M+NH4]+	226.070993	156.6
[M+K]+	247.000328	145.7
[M+H-H2O]+	191.034430	134.1
[M+HCOO]-	253.035371	159.2
[M+CH3COO]-	267.051021	182.1
[M+Na-2H]-	229.011836	141.1
[M]+	208.03662142	139.9
[M]-	208.03771858	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe