CID 33794

Brn 1887508

Structural Information

Molecular Formula

C₁₃H₁₂Cl₂O₄

SMILES

CCC1CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O

InChI

InChI=1S/C13H12Cl2O4/c1-2-6-3-7-4-8(19-5-9(16)17)11(14)12(15)10(7)13(6)18/h4,6H,2-3,5H2,1H3,(H,16,17)

InChIKey

SZOLGWAHEZEMMN-UHFFFAOYSA-N

Compound name

2-[(6,7-dichloro-2-ethyl-1-oxo-2,3-dihydroinden-5-yl)oxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 302.01126 Da
Monoisotopic Mass: 3.4
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]+	303.018536	161.8
[M+Na]+	325.000478	173.1
[M-H]-	301.003984	165.3
[M+NH4]+	320.045083	181.3
[M+K]+	340.974418	167.3
[M+H-H2O]+	285.008520	158.9
[M+HCOO]-	347.009461	173.3
[M+CH3COO]-	361.025111	200.1
[M+Na-2H]-	322.985926	161.8
[M]+	302.01071142	168.2
[M]-	302.01180858	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe