CID 33795

Brn 1886251

Structural Information

Molecular Formula

C₁₂H₁₀Cl₂O₄

SMILES

CC1CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O

InChI

InChI=1S/C12H10Cl2O4/c1-5-2-6-3-7(18-4-8(15)16)10(13)11(14)9(6)12(5)17/h3,5H,2,4H2,1H3,(H,15,16)

InChIKey

LUDKBHINORQIBS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 287.9956 Da
Monoisotopic Mass: 3.1
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]+	289.002876	157.1
[M+Na]+	310.984818	168.8
[M-H]-	286.988324	160.7
[M+NH4]+	306.029423	177.1
[M+K]+	326.958758	163.2
[M+H-H2O]+	270.992860	154.4
[M+HCOO]-	332.993801	168.9
[M+CH3COO]-	347.009451	197.2
[M+Na-2H]-	308.970266	157.6
[M]+	287.99505142	163.2
[M]-	287.99614858	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe