CID 41028

54196-90-6

Structural Information

Molecular Formula

C₁₄H₁₄Cl₂O₄

SMILES

CCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C

InChI

InChI=1S/C14H14Cl2O4/c1-3-14(2)5-7-4-8(20-6-9(17)18)11(15)12(16)10(7)13(14)19/h4H,3,5-6H2,1-2H3,(H,17,18)

InChIKey

GCWIEWHVHGXXHE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 316.02692 Da
Monoisotopic Mass: 3.8
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]+	317.03420	163.7
[M+Na]+	339.01614	175.5
[M-H]-	315.01964	167.3
[M+NH4]+	334.06074	184.6
[M+K]+	354.99008	169.5
[M+H-H2O]+	299.02418	161.6
[M+HCOO]-	361.02512	175.0
[M+CH3COO]-	375.04077	202.6
[M+Na-2H]-	337.00159	164.7
[M]+	316.02637	170.8
[M]-	316.02747	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe