CID 3054948

5-indanacetic acid, 3-oxo-

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

C1CC(=O)C2=C1C=CC(=C2)CC(=O)O

InChI

InChI=1S/C11H10O3/c12-10-4-3-8-2-1-7(5-9(8)10)6-11(13)14/h1-2,5H,3-4,6H2,(H,13,14)

InChIKey

MYILRYSBLJPCQX-UHFFFAOYSA-N

Compound name

2-(3-oxo-1,2-dihydroinden-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 190.06299 Da
Monoisotopic Mass: 1.1
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]+	191.070266	138.4
[M+Na]+	213.052208	146.8
[M-H]-	189.055714	141.9
[M+NH4]+	208.096813	160.3
[M+K]+	229.026148	144.0
[M+H-H2O]+	173.060250	133.6
[M+HCOO]-	235.061191	160.0
[M+CH3COO]-	249.076841	180.0
[M+Na-2H]-	211.037656	142.3
[M]+	190.06244142	138.3
[M]-	190.06353858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe