CID 40618

53107-41-8

Structural Information

Molecular Formula

C₁₃H₁₂Cl₂O₄

SMILES

CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C

InChI

InChI=1S/C13H12Cl2O4/c1-13(2)4-6-3-7(19-5-8(16)17)10(14)11(15)9(6)12(13)18/h3H,4-5H2,1-2H3,(H,16,17)

InChIKey

MGJRWQJNPCGVRH-UHFFFAOYSA-N

Compound name

2-[(6,7-dichloro-2,2-dimethyl-1-oxo-3H-inden-5-yl)oxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
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]+	303.01854	159.0
[M+Na]+	325.00048	171.3
[M-H]-	301.00398	162.9
[M+NH4]+	320.04508	180.5
[M+K]+	340.97442	165.5
[M+H-H2O]+	285.00852	157.1
[M+HCOO]-	347.00946	170.6
[M+CH3COO]-	361.02511	199.7
[M+Na-2H]-	322.98593	160.6
[M]+	302.01071	165.7
[M]-	302.01181	165.7

Literature stripe

literature stripe

Patent stripe

patents stripe