CID 3286758

5-(3-chloropropionyl)indan

Structural Information

Molecular Formula

C₁₂H₁₃ClO

SMILES

C1CC2=C(C1)C=C(C=C2)C(=O)CCCl

InChI

InChI=1S/C12H13ClO/c13-7-6-12(14)11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2

InChIKey

VTEOHCVWRXWJEI-UHFFFAOYSA-N

Compound name

3-chloro-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 185
Patents: 208.06549 Da
Monoisotopic Mass: 3.0
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]+	209.072766	146.1
[M+Na]+	231.054708	154.4
[M-H]-	207.058214	150.2
[M+NH4]+	226.099313	168.7
[M+K]+	247.028648	149.6
[M+H-H2O]+	191.062750	141.3
[M+HCOO]-	253.063691	163.7
[M+CH3COO]-	267.079341	185.1
[M+Na-2H]-	229.040156	149.8
[M]+	208.06494142	147.6
[M]-	208.06603858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe