CID 4868359

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

Structural Information

Molecular Formula

C₁₂H₁₃ClO

SMILES

CC(C(=O)C1=CC2=C(CCC2)C=C1)Cl

InChI

InChI=1S/C12H13ClO/c1-8(13)12(14)11-6-5-9-3-2-4-10(9)7-11/h5-8H,2-4H2,1H3

InChIKey

CQOVKKPNERBRNR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.06549 Da
Monoisotopic Mass: 3.5
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	154.1
[M-H]-	207.058214	150.3
[M+NH4]+	226.099313	168.7
[M+K]+	247.028648	149.7
[M+H-H2O]+	191.062750	141.5
[M+HCOO]-	253.063691	162.7
[M+CH3COO]-	267.079341	185.9
[M+Na-2H]-	229.040156	148.6
[M]+	208.06494142	147.0
[M]-	208.06603858	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe