CID 13488619

123989-29-7

Structural Information

Molecular Formula

C₁₂H₁₃ClO

SMILES

CC(C1CC1)C(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H13ClO/c1-8(9-2-3-9)12(14)10-4-6-11(13)7-5-10/h4-9H,2-3H2,1H3

InChIKey

LRWCURGZPQWMRG-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-2-cyclopropylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 208.06549 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]+	209.072766	139.3
[M+Na]+	231.054708	148.5
[M-H]-	207.058214	146.7
[M+NH4]+	226.099313	154.3
[M+K]+	247.028648	144.3
[M+H-H2O]+	191.062750	133.6
[M+HCOO]-	253.063691	157.6
[M+CH3COO]-	267.079341	189.7
[M+Na-2H]-	229.040156	143.3
[M]+	208.06494142	143.2
[M]-	208.06603858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe