CID 40499

Brn 1889272

Structural Information

Molecular Formula

C₁₄H₁₄Cl₂O₄

SMILES

CC(C)C1CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O

InChI

InChI=1S/C14H14Cl2O4/c1-6(2)8-3-7-4-9(20-5-10(17)18)12(15)13(16)11(7)14(8)19/h4,6,8H,3,5H2,1-2H3,(H,17,18)

InChIKey

HFTMEUNSLBAHRG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 316.02692 Da
Monoisotopic Mass: 3.9
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	165.7
[M+Na]+	339.01614	176.3
[M-H]-	315.01964	169.2
[M+NH4]+	334.06074	184.5
[M+K]+	354.99008	170.8
[M+H-H2O]+	299.02418	162.9
[M+HCOO]-	361.02512	176.0
[M+CH3COO]-	375.04077	203.9
[M+Na-2H]-	337.00159	164.1
[M]+	316.02637	172.0
[M]-	316.02747	172.0

Literature stripe

literature stripe

Patent stripe

patents stripe