CID 129289

68266-57-9

Structural Information

Molecular Formula

C₁₆H₁₉ClO₂

SMILES

C1CCC(C1)CC2=C(C=C3C(CCC3=C2)C(=O)O)Cl

InChI

InChI=1S/C16H19ClO2/c17-15-9-14-11(5-6-13(14)16(18)19)8-12(15)7-10-3-1-2-4-10/h8-10,13H,1-7H2,(H,18,19)

InChIKey

SKYWJQHJFLDKCI-UHFFFAOYSA-N

Compound name

6-chloro-5-(cyclopentylmethyl)-2,3-dihydro-1H-indene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 30
Patents: 278.10736 Da
Monoisotopic Mass: 4.9
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]+	279.114636	167.9
[M+Na]+	301.096578	174.8
[M-H]-	277.100084	173.8
[M+NH4]+	296.141183	188.6
[M+K]+	317.070518	168.8
[M+H-H2O]+	261.104620	163.0
[M+HCOO]-	323.105561	182.0
[M+CH3COO]-	337.121211	195.5
[M+Na-2H]-	299.082026	165.3
[M]+	278.10681142	166.6
[M]-	278.10790858	166.6

Literature stripe

literature stripe

Patent stripe

patents stripe